(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one

C27H29NO3 — CID 143939085

IUPAC(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
SMILESCOc1cc2c(cc1OC)C1c3cc(C)ccc3C(=O)N(CC3=CCCC=C3)[C@@H]1CC2
InChIInChI=1S/C27H29NO3/c1-17-9-11-20-22(13-17)26-21-15-25(31-3)24(30-2)14-19(21)10-12-23(26)28(27(20)29)16-18-7-5-4-6-8-18/h5,7-9,11,13-15,23,26H,4,6,10,12,16H2,1-3H3/t23-,26?/m1/s1
InChIKeyPBDRKYVXMVAIBP-GEPVFLLWSA-N
MW415.53 g/mol
LogP5.19
Rot. Bonds4

About (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one

(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one (PubChem CID 143939085) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one.

Molecular Properties

Compound Name(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
PubChem CID143939085
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
SMILESCOc1cc2c(cc1OC)C1c3cc(C)ccc3C(=O)N(CC3=CCCC=C3)[C@@H]1CC2
InChIInChI=1S/C27H29NO3/c1-17-9-11-20-22(13-17)26-21-15-25(31-3)24(30-2)14-19(21)10-12-23(26)28(27(20)29)16-18-7-5-4-6-8-18/h5,7-9,11,13-15,23,26H,4,6,10,12,16H2,1-3H3/t23-,26?/m1/s1
InChIKeyPBDRKYVXMVAIBP-GEPVFLLWSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one?
The IUPAC name of (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one (CID 143939085) is (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one.
What is the SMILES notation for (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one?
The canonical SMILES for (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one is COc1cc2c(cc1OC)C1c3cc(C)ccc3C(=O)N(CC3=CCCC=C3)[C@@H]1CC2.
What is the InChIKey of (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one?
The InChIKey is PBDRKYVXMVAIBP-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17-9-11-20-22(13-17)26-21-15-25(31-3)24(30-2)14-19(21)10-12-23(26)28(27(20)29)16-18-7-5-4-6-8-18/h5,7-9,11,13-15,23,26H,4,6,10,12,16H2,1-3H3/t23-,26?/m1/s1.
What are the key properties of (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one?
(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one has a molecular weight of 415.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one is sourced from PubChem (CID 143939085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).