N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C32H30N6O3S — CID 72725416

IUPACN-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1cnccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2
InChIInChI=1S/C32H30N6O3S/c39-30(24-4-3-13-34-29(24)37-15-1-2-16-37)35-22-7-5-20(6-8-22)32(41)38-17-12-21-18-27(31(40)36-23-9-10-23)42-28(21)25-19-33-14-11-26(25)38/h3-8,11,13-14,18-19,23H,1-2,9-10,12,15-17H2,(H,35,39)(H,36,40)
InChIKeyQZQKQKULLOFFOY-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.15
Rot. Bonds6

About N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 72725416) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
PubChem CID72725416
Molecular FormulaC32H30N6O3S
Molecular Weight578.70 g/mol
Exact Mass578.21
IUPAC NameN-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1cnccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2
InChIInChI=1S/C32H30N6O3S/c39-30(24-4-3-13-34-29(24)37-15-1-2-16-37)35-22-7-5-20(6-8-22)32(41)38-17-12-21-18-27(31(40)36-23-9-10-23)42-28(21)25-19-33-14-11-26(25)38/h3-8,11,13-14,18-19,23H,1-2,9-10,12,15-17H2,(H,35,39)(H,36,40)
InChIKeyQZQKQKULLOFFOY-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

Analyze N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The IUPAC name of N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 72725416) is N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1cnccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2.
What is the InChIKey of N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
The InChIKey is QZQKQKULLOFFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3S/c39-30(24-4-3-13-34-29(24)37-15-1-2-16-37)35-22-7-5-20(6-8-22)32(41)38-17-12-21-18-27(31(40)36-23-9-10-23)42-28(21)25-19-33-14-11-26(25)38/h3-8,11,13-14,18-19,23H,1-2,9-10,12,15-17H2,(H,35,39)(H,36,40).
What are the key properties of N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?
N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-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-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 72725416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).