4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid

C25H26ClN5O4 — CID 58451123

IUPAC4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid
SMILESCc1nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C25H26ClN5O4/c1-15-27-20-7-4-17(25(34)35)12-19(20)23(28-15)31-13-21(22(32)14-31)29-8-10-30(11-9-29)24(33)16-2-5-18(26)6-3-16/h2-7,12,21-22,32H,8-11,13-14H2,1H3,(H,34,35)/t21-,22-/m0/s1
InChIKeyFGNXXMZGLLYBBU-VXKWHMMOSA-N
MW495.97 g/mol
LogP2.30
Rot. Bonds4

About 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid

4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid (PubChem CID 58451123) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid
PubChem CID58451123
Molecular FormulaC25H26ClN5O4
Molecular Weight495.97 g/mol
Exact Mass495.17
IUPAC Name4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid
SMILESCc1nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2cc(C(=O)O)ccc2n1
InChIInChI=1S/C25H26ClN5O4/c1-15-27-20-7-4-17(25(34)35)12-19(20)23(28-15)31-13-21(22(32)14-31)29-8-10-30(11-9-29)24(33)16-2-5-18(26)6-3-16/h2-7,12,21-22,32H,8-11,13-14H2,1H3,(H,34,35)/t21-,22-/m0/s1
InChIKeyFGNXXMZGLLYBBU-VXKWHMMOSA-N
XLogP2.30
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid?
The IUPAC name of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid (CID 58451123) is 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid.
What is the SMILES notation for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid?
The canonical SMILES for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid is Cc1nc(N2C[C@H](O)[C@@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)c2cc(C(=O)O)ccc2n1.
What is the InChIKey of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid?
The InChIKey is FGNXXMZGLLYBBU-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-15-27-20-7-4-17(25(34)35)12-19(20)23(28-15)31-13-21(22(32)14-31)29-8-10-30(11-9-29)24(33)16-2-5-18(26)6-3-16/h2-7,12,21-22,32H,8-11,13-14H2,1H3,(H,34,35)/t21-,22-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid?
4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid has a molecular weight of 495.97 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylic acid is sourced from PubChem (CID 58451123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).