N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide

C29H30N2O4 — CID 22982781

IUPACN-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3=N[C@@H]4CCCC[C@@H]4c4cc(OC)c(OC)cc43)c2)cc1
InChIInChI=1S/C29H30N2O4/c1-33-21-13-11-18(12-14-21)29(32)30-20-8-6-7-19(15-20)28-24-17-27(35-3)26(34-2)16-23(24)22-9-4-5-10-25(22)31-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3,(H,30,32)/t22-,25-/m1/s1
InChIKeyYCUBJZLBINQLCF-RCZVLFRGSA-N
MW470.57 g/mol
LogP5.84
Rot. Bonds6

About N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide

N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide (PubChem CID 22982781) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
PubChem CID22982781
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC NameN-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C3=N[C@@H]4CCCC[C@@H]4c4cc(OC)c(OC)cc43)c2)cc1
InChIInChI=1S/C29H30N2O4/c1-33-21-13-11-18(12-14-21)29(32)30-20-8-6-7-19(15-20)28-24-17-27(35-3)26(34-2)16-23(24)22-9-4-5-10-25(22)31-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3,(H,30,32)/t22-,25-/m1/s1
InChIKeyYCUBJZLBINQLCF-RCZVLFRGSA-N
XLogP5.84
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-methylbenzamide
CID 131722392
[4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]-(3-methoxyphenyl)methanone
CID 11775420
4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl chloride
CID 87929319
(E)-1-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-methoxyethanimine
CID 87926835
N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]cyclopropanecarboxamide
CID 11419129
1-[4-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-N-(2-methylpropoxy)ethenamine
CID 91102513
N-[(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-carbazol-2-yl]-4-methoxybenzamide
CID 7085029
N-[3-(cyclobutanecarbonylamino)phenyl]-4-methoxybenzamide
CID 56948594
2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide
CID 69458183
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 86755880
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide (CID 22982781) is N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(C3=N[C@@H]4CCCC[C@@H]4c4cc(OC)c(OC)cc43)c2)cc1.
What is the InChIKey of N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide?
The InChIKey is YCUBJZLBINQLCF-RCZVLFRGSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-33-21-13-11-18(12-14-21)29(32)30-20-8-6-7-19(15-20)28-24-17-27(35-3)26(34-2)16-23(24)22-9-4-5-10-25(22)31-28/h6-8,11-17,22,25H,4-5,9-10H2,1-3H3,(H,30,32)/t22-,25-/m1/s1.
What are the key properties of N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide?
N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide has a molecular weight of 470.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,10bR)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 22982781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).