N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide

C30H31N9O4 — CID 118114500

IUPACN-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](NC(=O)c3cnc4ccccc4c3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H31N9O4/c31-26(40)25-27(33-22-9-7-19(8-10-22)29(42)38-12-14-43-15-13-38)35-30(37-36-25)39-11-3-5-23(18-39)34-28(41)21-16-20-4-1-2-6-24(20)32-17-21/h1-2,4,6-10,16-17,23H,3,5,11-15,18H2,(H2,31,40)(H,34,41)(H,33,35,37)/t23-/m1/s1
InChIKeyBBLWZYWZCMQHOD-HSZRJFAPSA-N
MW581.64 g/mol
LogP2.13
Rot. Bonds7

About N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide

N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide (PubChem CID 118114500) has the molecular formula C30H31N9O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide
PubChem CID118114500
Molecular FormulaC30H31N9O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC NameN-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide
SMILESNC(=O)c1nnc(N2CCC[C@@H](NC(=O)c3cnc4ccccc4c3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H31N9O4/c31-26(40)25-27(33-22-9-7-19(8-10-22)29(42)38-12-14-43-15-13-38)35-30(37-36-25)39-11-3-5-23(18-39)34-28(41)21-16-20-4-1-2-6-24(20)32-17-21/h1-2,4,6-10,16-17,23H,3,5,11-15,18H2,(H2,31,40)(H,34,41)(H,33,35,37)/t23-/m1/s1
InChIKeyBBLWZYWZCMQHOD-HSZRJFAPSA-N
XLogP2.13
TPSA168.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide?
The IUPAC name of N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide (CID 118114500) is N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](NC(=O)c3cnc4ccccc4c3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide?
The InChIKey is BBLWZYWZCMQHOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31N9O4/c31-26(40)25-27(33-22-9-7-19(8-10-22)29(42)38-12-14-43-15-13-38)35-30(37-36-25)39-11-3-5-23(18-39)34-28(41)21-16-20-4-1-2-6-24(20)32-17-21/h1-2,4,6-10,16-17,23H,3,5,11-15,18H2,(H2,31,40)(H,34,41)(H,33,35,37)/t23-/m1/s1.
What are the key properties of N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide?
N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]piperidin-3-yl]quinoline-3-carboxamide is sourced from PubChem (CID 118114500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).