11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene

C101H106N4 — CID 162227029

IUPAC11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene
SMILESCC(C)c1cc2c(c3ccccc13)CCc1ccccc1N2C.CCC(CC)c1cc2ccccc2c2c1CCc1c(ccc3ccccc13)N2C.CCC(CC)c1ccc2c(c1)CCc1cc3ccccc3cc1N2C.CN1c2cc3ccccc3cc2CCc2c(C(C)(C)C)cc3ccccc3c21
InChIInChI=1S/C28H29N.C27H27N.C24H27N.C22H23N/c1-4-19(5-2)26-18-21-11-7-9-13-23(21)28-25(26)16-15-24-22-12-8-6-10-20(22)14-17-27(24)29(28)3;1-27(2,3)24-16-20-11-7-8-12-22(20)26-23(24)14-13-21-15-18-9-5-6-10-19(18)17-25(21)28(26)4;1-4-17(5-2)20-12-13-23-21(15-20)10-11-22-14-18-8-6-7-9-19(18)16-24(22)25(23)3;1-15(2)20-14-22-19(17-9-5-6-10-18(17)20)13-12-16-8-4-7-11-21(16)23(22)3/h6-14,17-19H,4-5,15-16H2,1-3H3;5-12,15-17H,13-14H2,1-4H3;6-9,12-17H,4-5,10-11H2,1-3H3;4-11,14-15H,12-13H2,1-3H3
InChIKeyZUWZHKNAVXSLDK-UHFFFAOYSA-N
MW1375.99 g/mol
LogP27.36
Rot. Bonds7

About 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene

11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene (PubChem CID 162227029) has the molecular formula C101H106N4 and a molecular weight of 1375.99 g/mol. Its IUPAC name is 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene.

Molecular Properties

Compound Name11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene
PubChem CID162227029
Molecular FormulaC101H106N4
Molecular Weight1375.99 g/mol
Exact Mass1374.84
IUPAC Name11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene
SMILESCC(C)c1cc2c(c3ccccc13)CCc1ccccc1N2C.CCC(CC)c1cc2ccccc2c2c1CCc1c(ccc3ccccc13)N2C.CCC(CC)c1ccc2c(c1)CCc1cc3ccccc3cc1N2C.CN1c2cc3ccccc3cc2CCc2c(C(C)(C)C)cc3ccccc3c21
InChIInChI=1S/C28H29N.C27H27N.C24H27N.C22H23N/c1-4-19(5-2)26-18-21-11-7-9-13-23(21)28-25(26)16-15-24-22-12-8-6-10-20(22)14-17-27(24)29(28)3;1-27(2,3)24-16-20-11-7-8-12-22(20)26-23(24)14-13-21-15-18-9-5-6-10-19(18)17-25(21)28(26)4;1-4-17(5-2)20-12-13-23-21(15-20)10-11-22-14-18-8-6-7-9-19(18)16-24(22)25(23)3;1-15(2)20-14-22-19(17-9-5-6-10-18(17)20)13-12-16-8-4-7-11-21(16)23(22)3/h6-14,17-19H,4-5,15-16H2,1-3H3;5-12,15-17H,13-14H2,1-4H3;6-9,12-17H,4-5,10-11H2,1-3H3;4-11,14-15H,12-13H2,1-3H3
InChIKeyZUWZHKNAVXSLDK-UHFFFAOYSA-N
XLogP27.36
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001375.99
LogP ≤ 527.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene?
The IUPAC name of 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene (CID 162227029) is 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene.
What is the SMILES notation for 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene?
The canonical SMILES for 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene is CC(C)c1cc2c(c3ccccc13)CCc1ccccc1N2C.CCC(CC)c1cc2ccccc2c2c1CCc1c(ccc3ccccc13)N2C.CCC(CC)c1ccc2c(c1)CCc1cc3ccccc3cc1N2C.CN1c2cc3ccccc3cc2CCc2c(C(C)(C)C)cc3ccccc3c21.
What is the InChIKey of 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene?
The InChIKey is ZUWZHKNAVXSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N.C27H27N.C24H27N.C22H23N/c1-4-19(5-2)26-18-21-11-7-9-13-23(21)28-25(26)16-15-24-22-12-8-6-10-20(22)14-17-27(24)29(28)3;1-27(2,3)24-16-20-11-7-8-12-22(20)26-23(24)14-13-21-15-18-9-5-6-10-19(18)17-25(21)28(26)4;1-4-17(5-2)20-12-13-23-21(15-20)10-11-22-14-18-8-6-7-9-19(18)16-24(22)25(23)3;1-15(2)20-14-22-19(17-9-5-6-10-18(17)20)13-12-16-8-4-7-11-21(16)23(22)3/h6-14,17-19H,4-5,15-16H2,1-3H3;5-12,15-17H,13-14H2,1-4H3;6-9,12-17H,4-5,10-11H2,1-3H3;4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene?
11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene has a molecular weight of 1375.99 g/mol, XLogP of 27.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-2-methyl-2-azapentacyclo[13.8.0.03,12.04,9.017,22]tricosa-1(23),3(12),4,6,8,10,15,17,19,21-decaene;2-methyl-11-pentan-3-yl-2-azapentacyclo[13.8.0.03,12.04,9.016,21]tricosa-1(15),3(12),4,6,8,10,16,18,20,22-decaene;5-methyl-2-pentan-3-yl-12,13-dihydronaphtho[2,3-b][1]benzazepine;2-methyl-18-propan-2-yl-2-azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,12,14,16,18-octaene is sourced from PubChem (CID 162227029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).