N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C36H35N5O4S — CID 72725518

IUPACN-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC4(CC3)COC4)cc1)CC2
InChIInChI=1S/C36H35N5O4S/c42-33(28-5-3-16-37-32(28)40-18-14-36(15-19-40)21-45-22-36)38-25-9-7-23(8-10-25)35(44)41-17-13-24-20-30(34(43)39-26-11-12-26)46-31(24)27-4-1-2-6-29(27)41/h1-10,16,20,26H,11-15,17-19,21-22H2,(H,38,42)(H,39,43)
InChIKeyUHHHWFCTIQAQKF-UHFFFAOYSA-N
MW633.77 g/mol
LogP5.77
Rot. Bonds6

About N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 72725518) has the molecular formula C36H35N5O4S and a molecular weight of 633.77 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID72725518
Molecular FormulaC36H35N5O4S
Molecular Weight633.77 g/mol
Exact Mass633.24
IUPAC NameN-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC4(CC3)COC4)cc1)CC2
InChIInChI=1S/C36H35N5O4S/c42-33(28-5-3-16-37-32(28)40-18-14-36(15-19-40)21-45-22-36)38-25-9-7-23(8-10-25)35(44)41-17-13-24-20-30(34(43)39-26-11-12-26)46-31(24)27-4-1-2-6-29(27)41/h1-10,16,20,26H,11-15,17-19,21-22H2,(H,38,42)(H,39,43)
InChIKeyUHHHWFCTIQAQKF-UHFFFAOYSA-N
XLogP5.77
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 72725518) is N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC4(CC3)COC4)cc1)CC2.
What is the InChIKey of N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is UHHHWFCTIQAQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4S/c42-33(28-5-3-16-37-32(28)40-18-14-36(15-19-40)21-45-22-36)38-25-9-7-23(8-10-25)35(44)41-17-13-24-20-30(34(43)39-26-11-12-26)46-31(24)27-4-1-2-6-29(27)41/h1-10,16,20,26H,11-15,17-19,21-22H2,(H,38,42)(H,39,43).
What are the key properties of N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[4-[[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 72725518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).