N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide

C30H40N2O4S — CID 70375128

IUPACN-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(O)=C2c3cc(OC(C)CCCc4ccccc4)ccc3C3CCCN3C2C1
InChIInChI=1S/C30H40N2O4S/c1-3-17-37(34,35)31-23-18-28-30(29(33)19-23)26-20-24(14-15-25(26)27-13-8-16-32(27)28)36-21(2)9-7-12-22-10-5-4-6-11-22/h4-6,10-11,14-15,20-21,23,27-28,31,33H,3,7-9,12-13,16-19H2,1-2H3
InChIKeyXFJIPEKGZMYJIU-UHFFFAOYSA-N
MW524.73 g/mol
LogP5.76
Rot. Bonds10

About N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide

N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide (PubChem CID 70375128) has the molecular formula C30H40N2O4S and a molecular weight of 524.73 g/mol. Its IUPAC name is N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
PubChem CID70375128
Molecular FormulaC30H40N2O4S
Molecular Weight524.73 g/mol
Exact Mass524.27
IUPAC NameN-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(O)=C2c3cc(OC(C)CCCc4ccccc4)ccc3C3CCCN3C2C1
InChIInChI=1S/C30H40N2O4S/c1-3-17-37(34,35)31-23-18-28-30(29(33)19-23)26-20-24(14-15-25(26)27-13-8-16-32(27)28)36-21(2)9-7-12-22-10-5-4-6-11-22/h4-6,10-11,14-15,20-21,23,27-28,31,33H,3,7-9,12-13,16-19H2,1-2H3
InChIKeyXFJIPEKGZMYJIU-UHFFFAOYSA-N
XLogP5.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide with MolForge

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Related Compounds

6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
CID 70375008
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
N-(1-acetylpiperidin-4-yl)-3-phenylpropane-1-sulfonamide
CID 110715024
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
1-(3-phenylpropylsulfonyl)-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 43908136
N-[1-(3-phenylpropanoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108566076
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
N-(1,7-diphenylheptan-4-yl)-1-methylpiperidine-3-carboxamide
CID 142138153
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552
(3S)-1-(3-phenylpropylsulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 92675636

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide?
The IUPAC name of N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide (CID 70375128) is N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide?
The canonical SMILES for N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CC(O)=C2c3cc(OC(C)CCCc4ccccc4)ccc3C3CCCN3C2C1.
What is the InChIKey of N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide?
The InChIKey is XFJIPEKGZMYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4S/c1-3-17-37(34,35)31-23-18-28-30(29(33)19-23)26-20-24(14-15-25(26)27-13-8-16-32(27)28)36-21(2)9-7-12-22-10-5-4-6-11-22/h4-6,10-11,14-15,20-21,23,27-28,31,33H,3,7-9,12-13,16-19H2,1-2H3.
What are the key properties of N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide?
N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide has a molecular weight of 524.73 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide is sourced from PubChem (CID 70375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).