1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

C22H22N4O5 — CID 23543767

IUPAC1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CC3)c3ccccc23)CC1
InChIInChI=1S/C22H22N4O5/c27-21(18-6-3-13-31-18)24-11-9-23(10-12-24)19-16-4-1-2-5-17(16)25(14-15-7-8-15)22(28)20(19)26(29)30/h1-6,13,15H,7-12,14H2
InChIKeyXULSMUDUOQVHMQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.88
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one

1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (PubChem CID 23543767) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
PubChem CID23543767
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CC3)c3ccccc23)CC1
InChIInChI=1S/C22H22N4O5/c27-21(18-6-3-13-31-18)24-11-9-23(10-12-24)19-16-4-1-2-5-17(16)25(14-15-7-8-15)22(28)20(19)26(29)30/h1-6,13,15H,7-12,14H2
InChIKeyXULSMUDUOQVHMQ-UHFFFAOYSA-N
XLogP2.88
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one (CID 23543767) is 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CC3)c3ccccc23)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
The InChIKey is XULSMUDUOQVHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-21(18-6-3-13-31-18)24-11-9-23(10-12-24)19-16-4-1-2-5-17(16)25(14-15-7-8-15)22(28)20(19)26(29)30/h1-6,13,15H,7-12,14H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one?
1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one has a molecular weight of 422.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one is sourced from PubChem (CID 23543767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).