(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene

C34H49N — CID 71497770

IUPAC(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccccc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49N/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-26-20-32-25(19-24-11-6-7-12-31(24)35-32)21-34(26,5)30(27)17-18-33(28,29)4/h6-7,11-12,19,22-23,26-30H,8-10,13-18,20-21H2,1-5H3/t23-,26+,27+,28-,29+,30+,33-,34+/m1/s1
InChIKeyJIZWXFQBGPQANX-XSLJFIDMSA-N
MW471.77 g/mol
LogP9.27
Rot. Bonds5

About (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene

(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene (PubChem CID 71497770) has the molecular formula C34H49N and a molecular weight of 471.77 g/mol. Its IUPAC name is (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
PubChem CID71497770
Molecular FormulaC34H49N
Molecular Weight471.77 g/mol
Exact Mass471.39
IUPAC Name(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccccc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H49N/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-26-20-32-25(19-24-11-6-7-12-31(24)35-32)21-34(26,5)30(27)17-18-33(28,29)4/h6-7,11-12,19,22-23,26-30H,8-10,13-18,20-21H2,1-5H3/t23-,26+,27+,28-,29+,30+,33-,34+/m1/s1
InChIKeyJIZWXFQBGPQANX-XSLJFIDMSA-N
XLogP9.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?
The IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene (CID 71497770) is (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene.
What is the SMILES notation for (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?
The canonical SMILES for (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccccc6cc5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?
The InChIKey is JIZWXFQBGPQANX-XSLJFIDMSA-N. The full InChI is InChI=1S/C34H49N/c1-22(2)9-8-10-23(3)28-15-16-29-27-14-13-26-20-32-25(19-24-11-6-7-12-31(24)35-32)21-34(26,5)30(27)17-18-33(28,29)4/h6-7,11-12,19,22-23,26-30H,8-10,13-18,20-21H2,1-5H3/t23-,26+,27+,28-,29+,30+,33-,34+/m1/s1.
What are the key properties of (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?
(1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene has a molecular weight of 471.77 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,18R,19R,22S,23R)-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene is sourced from PubChem (CID 71497770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).