(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol

C36H46N4O2 — CID 101437201

IUPAC(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol
SMILESOc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CCCCCCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIInChI=1S/C36H46N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h7,11-15,18,23,25,29,34,38,41-42H,1-6,8-10,16-17,19-22,24H2/b12-7-/t25-,29-,34+,35-,36-/m0/s1
InChIKeyZEYPLHXZPVOOLS-CJDFJJMZSA-N
MW566.79 g/mol
LogP6.79
Rot. Bonds1

About (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol

(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol (PubChem CID 101437201) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol.

Molecular Properties

Compound Name(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol
PubChem CID101437201
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC Name(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol
SMILESOc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CCCCCCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12
InChIInChI=1S/C36H46N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h7,11-15,18,23,25,29,34,38,41-42H,1-6,8-10,16-17,19-22,24H2/b12-7-/t25-,29-,34+,35-,36-/m0/s1
InChIKeyZEYPLHXZPVOOLS-CJDFJJMZSA-N
XLogP6.79
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol?
The IUPAC name of (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol (CID 101437201) is (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol.
What is the SMILES notation for (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol?
The canonical SMILES for (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol is Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CCCCCCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C\CCCCN6[C@H]34)C5)nccc12.
What is the InChIKey of (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol?
The InChIKey is ZEYPLHXZPVOOLS-CJDFJJMZSA-N. The full InChI is InChI=1S/C36H46N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h7,11-15,18,23,25,29,34,38,41-42H,1-6,8-10,16-17,19-22,24H2/b12-7-/t25-,29-,34+,35-,36-/m0/s1.
What are the key properties of (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol?
(1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol has a molecular weight of 566.79 g/mol, XLogP of 6.79, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5Z,12R,13S)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,25-dien-13-ol is sourced from PubChem (CID 101437201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).