N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide

C32H38N6O4 — CID 91496188

IUPACN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1
InChIInChI=1S/C32H38N6O4/c1-32(2)13-4-15-35-29(32)22-10-11-27(39)23(17-22)28(40)20-6-8-21(9-7-20)30(41)37-24-5-3-14-33-18-26(24)38-31(42)25-12-16-34-19-36-25/h6-12,16-17,19,24,26,29,33,35,39H,3-5,13-15,18H2,1-2H3,(H,37,41)(H,38,42)/t24-,26-,29?/m1/s1
InChIKeyVELBDTGUNUURTQ-SOJLDYEFSA-N
MW570.69 g/mol
LogP3.14
Rot. Bonds7

About N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide

N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (PubChem CID 91496188) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
PubChem CID91496188
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC NameN-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide
SMILESCC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1
InChIInChI=1S/C32H38N6O4/c1-32(2)13-4-15-35-29(32)22-10-11-27(39)23(17-22)28(40)20-6-8-21(9-7-20)30(41)37-24-5-3-14-33-18-26(24)38-31(42)25-12-16-34-19-36-25/h6-12,16-17,19,24,26,29,33,35,39H,3-5,13-15,18H2,1-2H3,(H,37,41)(H,38,42)/t24-,26-,29?/m1/s1
InChIKeyVELBDTGUNUURTQ-SOJLDYEFSA-N
XLogP3.14
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide (CID 91496188) is N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is CC1(C)CCCNC1c1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c3ccncn3)cc2)c1.
What is the InChIKey of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
The InChIKey is VELBDTGUNUURTQ-SOJLDYEFSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-32(2)13-4-15-35-29(32)22-10-11-27(39)23(17-22)28(40)20-6-8-21(9-7-20)30(41)37-24-5-3-14-33-18-26(24)38-31(42)25-12-16-34-19-36-25/h6-12,16-17,19,24,26,29,33,35,39H,3-5,13-15,18H2,1-2H3,(H,37,41)(H,38,42)/t24-,26-,29?/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide?
N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.14, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-2-yl)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 91496188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).