[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C30H36N4O6 — CID 71118671

IUPAC[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4ccccc4)NC(=O)O)CC3)C(=O)[C@@H]3CCC[C@H]23)cc1OC
InChIInChI=1S/C30H36N4O6/c1-39-25-12-11-20(18-26(25)40-2)27-22-9-6-10-23(22)28(35)34(32-27)21-13-15-33(16-14-21)29(36)24(31-30(37)38)17-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,21-24,31H,6,9-10,13-17H2,1-2H3,(H,37,38)/t22-,23+,24+/m0/s1
InChIKeyDBGJTXKUOAQFOH-RBZQAINGSA-N
MW548.64 g/mol
LogP3.54
Rot. Bonds8

About [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 71118671) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID71118671
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCOc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4ccccc4)NC(=O)O)CC3)C(=O)[C@@H]3CCC[C@H]23)cc1OC
InChIInChI=1S/C30H36N4O6/c1-39-25-12-11-20(18-26(25)40-2)27-22-9-6-10-23(22)28(35)34(32-27)21-13-15-33(16-14-21)29(36)24(31-30(37)38)17-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,21-24,31H,6,9-10,13-17H2,1-2H3,(H,37,38)/t22-,23+,24+/m0/s1
InChIKeyDBGJTXKUOAQFOH-RBZQAINGSA-N
XLogP3.54
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 71118512
[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(dimethylamino)-1-oxopropan-2-yl]carbamic acid
CID 71118748
(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118660
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 86717175
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 71118537
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71118366
(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118433
(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118139
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 86717204
(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71117961
tert-butyl N-[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 86717220
(4aS,8aR)-2-[1-[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 71118299

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 71118671) is [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is COc1ccc(C2=NN(C3CCN(C(=O)[C@@H](Cc4ccccc4)NC(=O)O)CC3)C(=O)[C@@H]3CCC[C@H]23)cc1OC.
What is the InChIKey of [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is DBGJTXKUOAQFOH-RBZQAINGSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-39-25-12-11-20(18-26(25)40-2)27-22-9-6-10-23(22)28(35)34(32-27)21-13-15-33(16-14-21)29(36)24(31-30(37)38)17-19-7-4-3-5-8-19/h3-5,7-8,11-12,18,21-24,31H,6,9-10,13-17H2,1-2H3,(H,37,38)/t22-,23+,24+/m0/s1.
What are the key properties of [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 548.64 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(4aR,7aS)-1-(3,4-dimethoxyphenyl)-4-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyridazin-3-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 71118671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).