N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide

C30H37N7O4 — CID 121444008

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2c3c(nn2C)C(C)(C)N(C(=O)N[C@H](CN(C)C)c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H37N7O4/c1-8-25(38)31-20-14-15-21(24(16-20)41-7)28(39)33-27-22-17-37(30(2,3)26(22)34-36(27)6)29(40)32-23(18-35(4)5)19-12-10-9-11-13-19/h8-16,23H,1,17-18H2,2-7H3,(H,31,38)(H,32,40)(H,33,39)/t23-/m1/s1
InChIKeySRLFHMFKYFEFPP-HSZRJFAPSA-N
MW559.67 g/mol
LogP3.87
Rot. Bonds9

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide (PubChem CID 121444008) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide
PubChem CID121444008
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2c3c(nn2C)C(C)(C)N(C(=O)N[C@H](CN(C)C)c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H37N7O4/c1-8-25(38)31-20-14-15-21(24(16-20)41-7)28(39)33-27-22-17-37(30(2,3)26(22)34-36(27)6)29(40)32-23(18-35(4)5)19-12-10-9-11-13-19/h8-16,23H,1,17-18H2,2-7H3,(H,31,38)(H,32,40)(H,33,39)/t23-/m1/s1
InChIKeySRLFHMFKYFEFPP-HSZRJFAPSA-N
XLogP3.87
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 155590918
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[4-(prop-2-enoylamino)-3-(trifluoromethyl)benzoyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 155590926
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-(prop-2-enoylamino)anilino]-1,2,3,4-tetrahydropyrrolo[3,4-c]pyrazole-5-carboxamide
CID 121443984
N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;N-[3-[[6,6-dimethyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 145207960
N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 162175235
3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 164942105
N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 155590942
3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide
CID 145111615
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474188
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
CID 151131557

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide (CID 121444008) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide is C=CC(=O)Nc1ccc(C(=O)Nc2c3c(nn2C)C(C)(C)N(C(=O)N[C@H](CN(C)C)c2ccccc2)C3)c(OC)c1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide?
The InChIKey is SRLFHMFKYFEFPP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-8-25(38)31-20-14-15-21(24(16-20)41-7)28(39)33-27-22-17-37(30(2,3)26(22)34-36(27)6)29(40)32-23(18-35(4)5)19-12-10-9-11-13-19/h8-16,23H,1,17-18H2,2-7H3,(H,31,38)(H,32,40)(H,33,39)/t23-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[2-methoxy-4-(prop-2-enoylamino)benzoyl]amino]-2,6,6-trimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxamide is sourced from PubChem (CID 121444008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).