12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene

C23H21NO — CID 164814400

IUPAC12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene
SMILESCC(C)c1ccc2c(c1)C(C)(C)c1cccc3oc4ccnc-2c4c13
InChIInChI=1S/C23H21NO/c1-13(2)14-8-9-15-17(12-14)23(3,4)16-6-5-7-18-20(16)21-19(25-18)10-11-24-22(15)21/h5-13H,1-4H3
InChIKeyHYYBPDLRBKNRSV-UHFFFAOYSA-N
MW327.43 g/mol
LogP6.41
Rot. Bonds1

About 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene

12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene (PubChem CID 164814400) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene.

Molecular Properties

Compound Name12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene
PubChem CID164814400
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene
SMILESCC(C)c1ccc2c(c1)C(C)(C)c1cccc3oc4ccnc-2c4c13
InChIInChI=1S/C23H21NO/c1-13(2)14-8-9-15-17(12-14)23(3,4)16-6-5-7-18-20(16)21-19(25-18)10-11-24-22(15)21/h5-13H,1-4H3
InChIKeyHYYBPDLRBKNRSV-UHFFFAOYSA-N
XLogP6.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene with MolForge

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Related Compounds

9,9,20,20-tetramethyl-6-propan-2-yl-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363221
10,12,12-trimethyl-20-oxa-7-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
CID 164814685
4,7,7-trimethyl-9-propan-2-ylbenzo[a]phenalene
CID 90901601
1-(9,9-dimethylfluoren-2-yl)-6-propan-2-ylisoquinoline
CID 121282910
12,12-dimethyl-15-propan-2-yl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164748394
20,20-dimethyl-5-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363204
20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363202
8-N,23-N-bis(9,9-dimethylfluoren-2-yl)-8-N,23-N-bis(4-propan-2-ylphenyl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362049
9-N,23-N-bis(9,9-dimethylfluoren-2-yl)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155362589
9,9,10,10-tetramethyl-2,6-di(propan-2-yl)anthracene
CID 59611136
9,9,20,20-tetramethyl-5-propan-2-yl-15-aza-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 174147918
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene?
The IUPAC name of 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene (CID 164814400) is 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene.
What is the SMILES notation for 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene?
The canonical SMILES for 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene is CC(C)c1ccc2c(c1)C(C)(C)c1cccc3oc4ccnc-2c4c13.
What is the InChIKey of 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene?
The InChIKey is HYYBPDLRBKNRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-13(2)14-8-9-15-17(12-14)23(3,4)16-6-5-7-18-20(16)21-19(25-18)10-11-24-22(15)21/h5-13H,1-4H3.
What are the key properties of 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene?
12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene has a molecular weight of 327.43 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-9-propan-2-yl-20-oxa-4-azapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1(19),2,4,6(11),7,9,13(18),14,16-nonaene is sourced from PubChem (CID 164814400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).