(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol

C26H28N2O — CID 10407701

IUPAC(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C26H28N2O/c1-3-9-25(29)20-14-15-23-26-21(19-12-7-8-13-22(19)27(26)2)16-24(20)28(23)17-18-10-5-4-6-11-18/h3-8,10-14,23-25,29H,1,9,15-17H2,2H3/t23-,24-,25+/m0/s1
InChIKeyRREOBXNNWZZVBL-CCDWMCETSA-N
MW384.52 g/mol
LogP4.91
Rot. Bonds5

About (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol

(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol (PubChem CID 10407701) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
PubChem CID10407701
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C26H28N2O/c1-3-9-25(29)20-14-15-23-26-21(19-12-7-8-13-22(19)27(26)2)16-24(20)28(23)17-18-10-5-4-6-11-18/h3-8,10-14,23-25,29H,1,9,15-17H2,2H3/t23-,24-,25+/m0/s1
InChIKeyRREOBXNNWZZVBL-CCDWMCETSA-N
XLogP4.91
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol with MolForge

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Related Compounds

(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
CID 10737057
(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
CID 3004164
(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
CID 3004116
(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
CID 10813019
(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
CID 10413814
4-[(1S,3S)-2-benzyl-3-(cyanomethyl)-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl]-3-methoxybutanenitrile
CID 10501841
(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
CID 11544800
CID 11544800
tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
CID 100942164
[(Z)-2-[(1S,12S,13S,14R)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-1-enoxy]-tert-butyl-dimethylsilane
CID 11813834
(1,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-yl)methanol
CID 142650325

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol (CID 10407701) is (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol is C=CC[C@@H](O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2Cc1ccccc1.
What is the InChIKey of (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol?
The InChIKey is RREOBXNNWZZVBL-CCDWMCETSA-N. The full InChI is InChI=1S/C26H28N2O/c1-3-9-25(29)20-14-15-23-26-21(19-12-7-8-13-22(19)27(26)2)16-24(20)28(23)17-18-10-5-4-6-11-18/h3-8,10-14,23-25,29H,1,9,15-17H2,2H3/t23-,24-,25+/m0/s1.
What are the key properties of (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol?
(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol has a molecular weight of 384.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol is sourced from PubChem (CID 10407701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).