3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide

C32H40N6O — CID 70893898

IUPAC3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C)NC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C32H40N6O/c1-23(2)26-20-25-10-8-14-33-32(25)30(21-26)37-16-9-15-36(18-19-37)29(22-31(39)34-24(3)4)28-13-17-38(35-28)27-11-6-5-7-12-27/h5-8,10-14,17,20-21,23-24,29H,9,15-16,18-19,22H2,1-4H3,(H,34,39)
InChIKeyVTWYVTOITKKKDU-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.71
Rot. Bonds8

About 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide

3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide (PubChem CID 70893898) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
PubChem CID70893898
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
SMILESCC(C)NC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C32H40N6O/c1-23(2)26-20-25-10-8-14-33-32(25)30(21-26)37-16-9-15-36(18-19-37)29(22-31(39)34-24(3)4)28-13-17-38(35-28)27-11-6-5-7-12-27/h5-8,10-14,17,20-21,23-24,29H,9,15-16,18-19,22H2,1-4H3,(H,34,39)
InChIKeyVTWYVTOITKKKDU-UHFFFAOYSA-N
XLogP5.71
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide (CID 70893898) is 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide is CC(C)NC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.
What is the InChIKey of 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is VTWYVTOITKKKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c1-23(2)26-20-25-10-8-14-33-32(25)30(21-26)37-16-9-15-36(18-19-37)29(22-31(39)34-24(3)4)28-13-17-38(35-28)27-11-6-5-7-12-27/h5-8,10-14,17,20-21,23-24,29H,9,15-16,18-19,22H2,1-4H3,(H,34,39).
What are the key properties of 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide?
3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 524.71 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 70893898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).