N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C32H30N6O3S — CID 72725300

IUPACN-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cn1)CC2
InChIInChI=1S/C32H30N6O3S/c39-30(24-7-5-14-33-29(24)37-15-3-4-16-37)36-22-11-12-25(34-19-22)32(41)38-17-13-20-18-27(31(40)35-21-9-10-21)42-28(20)23-6-1-2-8-26(23)38/h1-2,5-8,11-12,14,18-19,21H,3-4,9-10,13,15-17H2,(H,35,40)(H,36,39)
InChIKeyIRGZSXLLKALLOA-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.15
Rot. Bonds6

About N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 72725300) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID72725300
Molecular FormulaC32H30N6O3S
Molecular Weight578.70 g/mol
Exact Mass578.21
IUPAC NameN-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cn1)CC2
InChIInChI=1S/C32H30N6O3S/c39-30(24-7-5-14-33-29(24)37-15-3-4-16-37)36-22-11-12-25(34-19-22)32(41)38-17-13-20-18-27(31(40)35-21-9-10-21)42-28(20)23-6-1-2-8-26(23)38/h1-2,5-8,11-12,14,18-19,21H,3-4,9-10,13,15-17H2,(H,35,40)(H,36,39)
InChIKeyIRGZSXLLKALLOA-UHFFFAOYSA-N
XLogP5.15
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 72725300) is N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cn1)CC2.
What is the InChIKey of N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is IRGZSXLLKALLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3S/c39-30(24-7-5-14-33-29(24)37-15-3-4-16-37)36-22-11-12-25(34-19-22)32(41)38-17-13-20-18-27(31(40)35-21-9-10-21)42-28(20)23-6-1-2-8-26(23)38/h1-2,5-8,11-12,14,18-19,21H,3-4,9-10,13,15-17H2,(H,35,40)(H,36,39).
What are the key properties of N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[5-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 72725300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).