N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide

C31H30N6O3S — CID 171791965

IUPACN,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)C)[nH]n3)cc3ncccc23)CC1
InChIInChI=1S/C31H30N6O3S/c1-19-11-20(15-40-16-22-17-41-18-33-22)6-7-23(19)29(38)34-31(8-9-31)25-12-21(13-27-24(25)5-4-10-32-27)26-14-28(36-35-26)30(39)37(2)3/h4-7,10-14,17-18H,8-9,15-16H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyKUKFLCKUOKOGRF-UHFFFAOYSA-N
MW566.69 g/mol
LogP5.23
Rot. Bonds9

About N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide

N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide (PubChem CID 171791965) has the molecular formula C31H30N6O3S and a molecular weight of 566.69 g/mol. Its IUPAC name is N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide
PubChem CID171791965
Molecular FormulaC31H30N6O3S
Molecular Weight566.69 g/mol
Exact Mass566.21
IUPAC NameN,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)C)[nH]n3)cc3ncccc23)CC1
InChIInChI=1S/C31H30N6O3S/c1-19-11-20(15-40-16-22-17-41-18-33-22)6-7-23(19)29(38)34-31(8-9-31)25-12-21(13-27-24(25)5-4-10-32-27)26-14-28(36-35-26)30(39)37(2)3/h4-7,10-14,17-18H,8-9,15-16H2,1-3H3,(H,34,38)(H,35,36)
InChIKeyKUKFLCKUOKOGRF-UHFFFAOYSA-N
XLogP5.23
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide (CID 171791965) is N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide is Cc1cc(COCc2cscn2)ccc1C(=O)NC1(c2cc(-c3cc(C(=O)N(C)C)[nH]n3)cc3ncccc23)CC1.
What is the InChIKey of N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is KUKFLCKUOKOGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-19-11-20(15-40-16-22-17-41-18-33-22)6-7-23(19)29(38)34-31(8-9-31)25-12-21(13-27-24(25)5-4-10-32-27)26-14-28(36-35-26)30(39)37(2)3/h4-7,10-14,17-18H,8-9,15-16H2,1-3H3,(H,34,38)(H,35,36).
What are the key properties of N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide?
N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 566.69 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[5-[1-[[2-methyl-4-(1,3-thiazol-4-ylmethoxymethyl)benzoyl]amino]cyclopropyl]quinolin-7-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 171791965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).