1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide

C37H42N8O4 — CID 177014266

IUPAC1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
SMILESC=C(CN1CCCOC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1
InChIInChI=1S/C37H42N8O4/c1-4-43-35-30(21-38-45(35)29-12-6-5-7-13-29)32(33(37(43)48)39-34(46)31-16-18-44(40-31)28-14-15-28)27-11-8-10-26(20-27)23-41(3)36(47)25(2)22-42-17-9-19-49-24-42/h5-8,10-13,16,18,20-21,28,32-33H,2,4,9,14-15,17,19,22-24H2,1,3H3,(H,39,46)/t32-,33+/m1/s1
InChIKeyNDWIWNKBNZDVNC-SAIUNTKASA-N
MW662.79 g/mol
LogP3.90
Rot. Bonds11

About 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide

1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide (PubChem CID 177014266) has the molecular formula C37H42N8O4 and a molecular weight of 662.79 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
PubChem CID177014266
Molecular FormulaC37H42N8O4
Molecular Weight662.79 g/mol
Exact Mass662.33
IUPAC Name1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide
SMILESC=C(CN1CCCOC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1
InChIInChI=1S/C37H42N8O4/c1-4-43-35-30(21-38-45(35)29-12-6-5-7-13-29)32(33(37(43)48)39-34(46)31-16-18-44(40-31)28-14-15-28)27-11-8-10-26(20-27)23-41(3)36(47)25(2)22-42-17-9-19-49-24-42/h5-8,10-13,16,18,20-21,28,32-33H,2,4,9,14-15,17,19,22-24H2,1,3H3,(H,39,46)/t32-,33+/m1/s1
InChIKeyNDWIWNKBNZDVNC-SAIUNTKASA-N
XLogP3.90
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide (CID 177014266) is 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide is C=C(CN1CCCOC1)C(=O)N(C)Cc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1.
What is the InChIKey of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?
The InChIKey is NDWIWNKBNZDVNC-SAIUNTKASA-N. The full InChI is InChI=1S/C37H42N8O4/c1-4-43-35-30(21-38-45(35)29-12-6-5-7-13-29)32(33(37(43)48)39-34(46)31-16-18-44(40-31)28-14-15-28)27-11-8-10-26(20-27)23-41(3)36(47)25(2)22-42-17-9-19-49-24-42/h5-8,10-13,16,18,20-21,28,32-33H,2,4,9,14-15,17,19,22-24H2,1,3H3,(H,39,46)/t32-,33+/m1/s1.
What are the key properties of 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide?
1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide has a molecular weight of 662.79 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(4R,5S)-7-ethyl-4-[3-[[methyl-[2-(1,3-oxazinan-3-ylmethyl)prop-2-enoyl]amino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 177014266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).