[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol

C41H46N4O4 — CID 70011168

IUPAC[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol
SMILESCOCc1cc(OC)ccc1-c1ccc2c(c1)cc1n2CCNCC1C(O)c1cc(OC)ccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C41H46N4O4/c1-47-25-30-21-32(48-2)6-8-34(30)26-4-11-39-29(18-26)22-40-37(24-43-15-17-45(39)40)41(46)36-23-33(49-3)7-9-35(36)27-5-10-38-28(19-27)20-31-12-13-42-14-16-44(31)38/h4-11,18-19,21-23,31,37,41-43,46H,12-17,20,24-25H2,1-3H3
InChIKeyJXVQKGIIDUQCEK-UHFFFAOYSA-N
MW658.84 g/mol
LogP6.28
Rot. Bonds8

About [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol

[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol (PubChem CID 70011168) has the molecular formula C41H46N4O4 and a molecular weight of 658.84 g/mol. Its IUPAC name is [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol.

Molecular Properties

Compound Name[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol
PubChem CID70011168
Molecular FormulaC41H46N4O4
Molecular Weight658.84 g/mol
Exact Mass658.35
IUPAC Name[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol
SMILESCOCc1cc(OC)ccc1-c1ccc2c(c1)cc1n2CCNCC1C(O)c1cc(OC)ccc1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C41H46N4O4/c1-47-25-30-21-32(48-2)6-8-34(30)26-4-11-39-29(18-26)22-40-37(24-43-15-17-45(39)40)41(46)36-23-33(49-3)7-9-35(36)27-5-10-38-28(19-27)20-31-12-13-42-14-16-44(31)38/h4-11,18-19,21-23,31,37,41-43,46H,12-17,20,24-25H2,1-3H3
InChIKeyJXVQKGIIDUQCEK-UHFFFAOYSA-N
XLogP6.28
TPSA80.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol with MolForge

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Related Compounds

9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720311
9-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720473
7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720650
9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720680
1-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-(4-methoxy-2-methylphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 69988706
7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 158362398
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]propan-1-ol
CID 22720187
9-[4-methoxy-2-(1-methoxyethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720197
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol
CID 22720284
(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol
CID 22720309
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol
CID 22720318
7-(2-ethyl-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720321

Frequently Asked Questions

What is the IUPAC name of [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol?
The IUPAC name of [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol (CID 70011168) is [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol.
What is the SMILES notation for [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol?
The canonical SMILES for [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol is COCc1cc(OC)ccc1-c1ccc2c(c1)cc1n2CCNCC1C(O)c1cc(OC)ccc1-c1ccc2c(c1)CC1CCNCCN21.
What is the InChIKey of [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol?
The InChIKey is JXVQKGIIDUQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-47-25-30-21-32(48-2)6-8-34(30)26-4-11-39-29(18-26)22-40-37(24-43-15-17-45(39)40)41(46)36-23-33(49-3)7-9-35(36)27-5-10-38-28(19-27)20-31-12-13-42-14-16-44(31)38/h4-11,18-19,21-23,31,37,41-43,46H,12-17,20,24-25H2,1-3H3.
What are the key properties of [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol?
[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol has a molecular weight of 658.84 g/mol, XLogP of 6.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol is sourced from PubChem (CID 70011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).