(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C36H48N4O — CID 91153302

IUPAC(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESO[C@]12C=C(C3NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31CC3C=CCCCCN3[C@H]12
InChIInChI=1S/C36H48N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-15,24,26,30,32,34,37-38,41H,2-3,5-6,10-12,16-23,25H2/t26?,30-,32?,34+,35-,36-/m0/s1
InChIKeyXKUVHUCZHJQMJW-CIZNGDPISA-N
MW552.81 g/mol
LogP6.04
Rot. Bonds1

About (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 91153302) has the molecular formula C36H48N4O and a molecular weight of 552.81 g/mol. Its IUPAC name is (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID91153302
Molecular FormulaC36H48N4O
Molecular Weight552.81 g/mol
Exact Mass552.38
IUPAC Name(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESO[C@]12C=C(C3NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31CC3C=CCCCCN3[C@H]12
InChIInChI=1S/C36H48N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-15,24,26,30,32,34,37-38,41H,2-3,5-6,10-12,16-23,25H2/t26?,30-,32?,34+,35-,36-/m0/s1
InChIKeyXKUVHUCZHJQMJW-CIZNGDPISA-N
XLogP6.04
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol with MolForge

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Related Compounds

(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 6450527
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 163122573
(1R,2R,4R,12R,13S)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 3000767
25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 163115024
(1R,2R,4R,5Z,12R,13S)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-25-carbaldehyde
CID 20842116
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
(1R,2R,5Z,12R,13S,16Z)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 5468481
(1S,2R,4S,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
CID 24854047
[1-[(2R,4R,5Z,12R,13S,16Z)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate
CID 24971026
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9-dodecylpyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 46230460
(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
(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
CID 6509762

Frequently Asked Questions

What is the IUPAC name of (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 91153302) is (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is O[C@]12C=C(C3NCCc4c3[nH]c3ccccc43)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31CC3C=CCCCCN3[C@H]12.
What is the InChIKey of (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The InChIKey is XKUVHUCZHJQMJW-CIZNGDPISA-N. The full InChI is InChI=1S/C36H48N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-15,24,26,30,32,34,37-38,41H,2-3,5-6,10-12,16-23,25H2/t26?,30-,32?,34+,35-,36-/m0/s1.
What are the key properties of (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 552.81 g/mol, XLogP of 6.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 91153302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).