(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene

C34H48BrN — CID 71497773

IUPAC(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccc(Br)cc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48BrN/c1-21(2)7-6-8-22(3)28-12-13-29-27-11-9-25-19-32-24(17-23-18-26(35)10-14-31(23)36-32)20-34(25,5)30(27)15-16-33(28,29)4/h10,14,17-18,21-22,25,27-30H,6-9,11-13,15-16,19-20H2,1-5H3/t22-,25+,27+,28-,29+,30+,33-,34+/m1/s1
InChIKeyJLKPXCIIPUTJKW-CGXURYAZSA-N
MW550.67 g/mol
LogP10.03
Rot. Bonds5

About (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene

(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene (PubChem CID 71497773) has the molecular formula C34H48BrN and a molecular weight of 550.67 g/mol. Its IUPAC name is (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
PubChem CID71497773
Molecular FormulaC34H48BrN
Molecular Weight550.67 g/mol
Exact Mass549.30
IUPAC Name(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccc(Br)cc6cc5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48BrN/c1-21(2)7-6-8-22(3)28-12-13-29-27-11-9-25-19-32-24(17-23-18-26(35)10-14-31(23)36-32)20-34(25,5)30(27)15-16-33(28,29)4/h10,14,17-18,21-22,25,27-30H,6-9,11-13,15-16,19-20H2,1-5H3/t22-,25+,27+,28-,29+,30+,33-,34+/m1/s1
InChIKeyJLKPXCIIPUTJKW-CGXURYAZSA-N
XLogP10.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The IUPAC name of (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene (CID 71497773) is (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene.
What is the SMILES notation for (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The canonical SMILES for (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6ccc(Br)cc6cc5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
The InChIKey is JLKPXCIIPUTJKW-CGXURYAZSA-N. The full InChI is InChI=1S/C34H48BrN/c1-21(2)7-6-8-22(3)28-12-13-29-27-11-9-25-19-32-24(17-23-18-26(35)10-14-31(23)36-32)20-34(25,5)30(27)15-16-33(28,29)4/h10,14,17-18,21-22,25,27-30H,6-9,11-13,15-16,19-20H2,1-5H3/t22-,25+,27+,28-,29+,30+,33-,34+/m1/s1.
What are the key properties of (1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene?
(1S,14S,15S,18R,19R,22S,23R)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene has a molecular weight of 550.67 g/mol, XLogP of 10.03, 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)-8-bromo-14,18-dimethyl-19-[(2R)-6-methylheptan-2-yl]-4-azahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaene is sourced from PubChem (CID 71497773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).