1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea

C30H46N4O2 — CID 67652386

IUPAC1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea
SMILESC[C@]12CCC(=O)C=C1NC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(CN)N(C(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H46N4O2/c1-27-6-3-21(35)12-25(27)33-16-22-23(27)4-7-28(2)24(22)5-8-30(28,17-31)34(26(32)36)29-13-18-9-19(14-29)11-20(10-18)15-29/h12,18-20,22-24,33H,3-11,13-17,31H2,1-2H3,(H2,32,36)/t18?,19?,20?,22-,23-,24+,27-,28+,29?,30?/m1/s1
InChIKeyVGGGRTZSKZVPPK-FABIDBBPSA-N
MW494.72 g/mol
LogP4.33
Rot. Bonds3

About 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea

1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea (PubChem CID 67652386) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea.

Molecular Properties

Compound Name1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea
PubChem CID67652386
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea
SMILESC[C@]12CCC(=O)C=C1NC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(CN)N(C(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H46N4O2/c1-27-6-3-21(35)12-25(27)33-16-22-23(27)4-7-28(2)24(22)5-8-30(28,17-31)34(26(32)36)29-13-18-9-19(14-29)11-20(10-18)15-29/h12,18-20,22-24,33H,3-11,13-17,31H2,1-2H3,(H2,32,36)/t18?,19?,20?,22-,23-,24+,27-,28+,29?,30?/m1/s1
InChIKeyVGGGRTZSKZVPPK-FABIDBBPSA-N
XLogP4.33
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640367
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 22881202
(3aS,3bS,9aR,9bR,11aS)-N,9a,11a-trimethyl-7-oxo-N-(2-phenylethyl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67790440
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203653
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-chlorophenyl)-N-cyclopentyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67652355
(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 176941740
(1S,3aS,3bS,9aR,9bS,11aS)-N-cyclohexyl-N-(4-methoxyphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67653448
(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203343
(3aS,3bS,9aR,9bR,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67614899
(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 158303102
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-aminoacetate
CID 70601421

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea?
The IUPAC name of 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea (CID 67652386) is 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea.
What is the SMILES notation for 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea?
The canonical SMILES for 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea is C[C@]12CCC(=O)C=C1NC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(CN)N(C(N)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea?
The InChIKey is VGGGRTZSKZVPPK-FABIDBBPSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-27-6-3-21(35)12-25(27)33-16-22-23(27)4-7-28(2)24(22)5-8-30(28,17-31)34(26(32)36)29-13-18-9-19(14-29)11-20(10-18)15-29/h12,18-20,22-24,33H,3-11,13-17,31H2,1-2H3,(H2,32,36)/t18?,19?,20?,22-,23-,24+,27-,28+,29?,30?/m1/s1.
What are the key properties of 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea?
1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea has a molecular weight of 494.72 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,3bR,9aR,9bR,11aS)-1-(aminomethyl)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridin-1-yl]-1-(1-adamantyl)urea is sourced from PubChem (CID 67652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).