N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide

C32H40N8O3 — CID 163435802

IUPACN-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide
SMILESC=CC(=O)Nc1ccn2cc(C(=O)Nc3nn(C)c4c3CN(C(=O)N[C@H](CN(C)C)C3(C)C=CC=CC3)C4(C)C)cc2c1
InChIInChI=1S/C32H40N8O3/c1-8-26(41)33-22-12-15-39-18-21(16-23(39)17-22)29(42)35-28-24-19-40(31(2,3)27(24)38(7)36-28)30(43)34-25(20-37(5)6)32(4)13-10-9-11-14-32/h8-13,15-18,25H,1,14,19-20H2,2-7H3,(H,33,41)(H,34,43)(H,35,36,42)/t25-,32?/m1/s1
InChIKeyAUJOWFFGMZHHNZ-LYYPKXFYSA-N
MW584.73 g/mol
LogP4.26
Rot. Bonds8

About N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide

N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide (PubChem CID 163435802) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide
PubChem CID163435802
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC NameN-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide
SMILESC=CC(=O)Nc1ccn2cc(C(=O)Nc3nn(C)c4c3CN(C(=O)N[C@H](CN(C)C)C3(C)C=CC=CC3)C4(C)C)cc2c1
InChIInChI=1S/C32H40N8O3/c1-8-26(41)33-22-12-15-39-18-21(16-23(39)17-22)29(42)35-28-24-19-40(31(2,3)27(24)38(7)36-28)30(43)34-25(20-37(5)6)32(4)13-10-9-11-14-32/h8-13,15-18,25H,1,14,19-20H2,2-7H3,(H,33,41)(H,34,43)(H,35,36,42)/t25-,32?/m1/s1
InChIKeyAUJOWFFGMZHHNZ-LYYPKXFYSA-N
XLogP4.26
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide?
The IUPAC name of N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide (CID 163435802) is N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide.
What is the SMILES notation for N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide?
The canonical SMILES for N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide is C=CC(=O)Nc1ccn2cc(C(=O)Nc3nn(C)c4c3CN(C(=O)N[C@H](CN(C)C)C3(C)C=CC=CC3)C4(C)C)cc2c1.
What is the InChIKey of N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide?
The InChIKey is AUJOWFFGMZHHNZ-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-8-26(41)33-22-12-15-39-18-21(16-23(39)17-22)29(42)35-28-24-19-40(31(2,3)27(24)38(7)36-28)30(43)34-25(20-37(5)6)32(4)13-10-9-11-14-32/h8-13,15-18,25H,1,14,19-20H2,2-7H3,(H,33,41)(H,34,43)(H,35,36,42)/t25-,32?/m1/s1.
What are the key properties of N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide?
N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S)-2-(dimethylamino)-1-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,6,6-trimethyl-4H-pyrrolo[3,4-d]pyrazol-3-yl]-7-(prop-2-enoylamino)indolizine-2-carboxamide is sourced from PubChem (CID 163435802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).