4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride

C27H28Cl2N6O4 — CID 130220767

IUPAC4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3CNCC3NC(=O)c3ccc(C#N)c(Cl)c3)ccc21.Cl
InChIInChI=1S/C27H27ClN6O4.ClH/c1-2-33-23-8-7-18(10-19(23)26(37)34(27(33)38)14-15-3-4-15)31-25(36)20-12-30-13-22(20)32-24(35)16-5-6-17(11-29)21(28)9-16;/h5-10,15,20,22,30H,2-4,12-14H2,1H3,(H,31,36)(H,32,35);1H
InChIKeySZORYWQFZGQBPB-UHFFFAOYSA-N
MW571.47 g/mol
LogP2.50
Rot. Bonds7

About 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride

4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 130220767) has the molecular formula C27H28Cl2N6O4 and a molecular weight of 571.47 g/mol. Its IUPAC name is 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID130220767
Molecular FormulaC27H28Cl2N6O4
Molecular Weight571.47 g/mol
Exact Mass570.15
IUPAC Name4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3CNCC3NC(=O)c3ccc(C#N)c(Cl)c3)ccc21.Cl
InChIInChI=1S/C27H27ClN6O4.ClH/c1-2-33-23-8-7-18(10-19(23)26(37)34(27(33)38)14-15-3-4-15)31-25(36)20-12-30-13-22(20)32-24(35)16-5-6-17(11-29)21(28)9-16;/h5-10,15,20,22,30H,2-4,12-14H2,1H3,(H,31,36)(H,32,35);1H
InChIKeySZORYWQFZGQBPB-UHFFFAOYSA-N
XLogP2.50
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride (CID 130220767) is 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride is CCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C3CNCC3NC(=O)c3ccc(C#N)c(Cl)c3)ccc21.Cl.
What is the InChIKey of 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is SZORYWQFZGQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4.ClH/c1-2-33-23-8-7-18(10-19(23)26(37)34(27(33)38)14-15-3-4-15)31-25(36)20-12-30-13-22(20)32-24(35)16-5-6-17(11-29)21(28)9-16;/h5-10,15,20,22,30H,2-4,12-14H2,1H3,(H,31,36)(H,32,35);1H.
What are the key properties of 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride?
4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 571.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 130220767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).