N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide

C32H38N6O5 — CID 130400579

IUPACN-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)cc1
InChIInChI=1S/C32H38N6O5/c1-4-28(39)33-17-21-9-11-23(12-10-21)29(40)34-25-6-5-15-36(19-25)31(42)35-24-13-14-27-26(16-24)30(41)37(18-22-7-8-22)32(43)38(27)20(2)3/h4,9-14,16,20,22,25H,1,5-8,15,17-19H2,2-3H3,(H,33,39)(H,34,40)(H,35,42)
InChIKeyOUWXBDGWGUKINX-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.38
Rot. Bonds9

About N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide

N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide (PubChem CID 130400579) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide
PubChem CID130400579
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC NameN-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide
SMILESC=CC(=O)NCc1ccc(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)cc1
InChIInChI=1S/C32H38N6O5/c1-4-28(39)33-17-21-9-11-23(12-10-21)29(40)34-25-6-5-15-36(19-25)31(42)35-24-13-14-27-26(16-24)30(41)37(18-22-7-8-22)32(43)38(27)20(2)3/h4,9-14,16,20,22,25H,1,5-8,15,17-19H2,2-3H3,(H,33,39)(H,34,40)(H,35,42)
InChIKeyOUWXBDGWGUKINX-UHFFFAOYSA-N
XLogP3.38
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide?
The IUPAC name of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide (CID 130400579) is N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide is C=CC(=O)NCc1ccc(C(=O)NC2CCCN(C(=O)Nc3ccc4c(c3)c(=O)n(CC3CC3)c(=O)n4C(C)C)C2)cc1.
What is the InChIKey of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide?
The InChIKey is OUWXBDGWGUKINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-4-28(39)33-17-21-9-11-23(12-10-21)29(40)34-25-6-5-15-36(19-25)31(42)35-24-13-14-27-26(16-24)30(41)37(18-22-7-8-22)32(43)38(27)20(2)3/h4,9-14,16,20,22,25H,1,5-8,15,17-19H2,2-3H3,(H,33,39)(H,34,40)(H,35,42).
What are the key properties of N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide?
N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 130400579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).