1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

About 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 11498320) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID	11498320
Molecular Formula	C35H41FN6O5
Molecular Weight	644.75 g/mol
Exact Mass	644.31
IUPAC Name	1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES	CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@@H]3C)c(=O)[nH]2)ccc1C
InChI	InChI=1S/C35H41FN6O5/c1-4-23-15-24(8-7-21(23)2)37-31-18-32(43)41(35(47)38-31)12-6-5-11-39-13-14-40(19-22(39)3)30-17-29-26(16-28(30)36)33(44)27(34(45)46)20-42(29)25-9-10-25/h7-8,15-18,20,22,25,37H,4-6,9-14,19H2,1-3H3,(H,38,47)(H,45,46)/t22-/m0/s1
InChIKey	CFXOKKSZPDFENA-QFIPXVFZSA-N
XLogP	4.63
TPSA	132.67 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 11498320) is 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)C[C@@H]3C)c(=O)[nH]2)ccc1C.

What is the InChIKey of 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is CFXOKKSZPDFENA-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-4-23-15-24(8-7-21(23)2)37-31-18-32(43)41(35(47)38-31)12-6-5-11-39-13-14-40(19-22(39)3)30-17-29-26(16-28(30)36)33(44)27(34(45)46)20-42(29)25-9-10-25/h7-8,15-18,20,22,25,37H,4-6,9-14,19H2,1-3H3,(H,38,47)(H,45,46)/t22-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 644.75 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(3S)-4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11498320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).