6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid

C30H34N5O8PS — CID 68781603

IUPAC6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C(COP(=O)(O)O)CC(C)C)cn1
InChIInChI=1S/C30H34N5O8PS/c1-4-31-30(39)34-26-11-20(28-33-24(15-45-28)17-5-6-17)22(12-32-26)18-7-8-25-21(10-18)27(36)23(29(37)38)13-35(25)19(9-16(2)3)14-43-44(40,41)42/h7-8,10-13,15-17,19H,4-6,9,14H2,1-3H3,(H,37,38)(H2,40,41,42)(H2,31,32,34,39)
InChIKeyYAQKBROZMLWEEI-UHFFFAOYSA-N
MW655.67 g/mol
LogP5.60
Rot. Bonds12

About 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid

6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 68781603) has the molecular formula C30H34N5O8PS and a molecular weight of 655.67 g/mol. Its IUPAC name is 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID68781603
Molecular FormulaC30H34N5O8PS
Molecular Weight655.67 g/mol
Exact Mass655.19
IUPAC Name6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C(COP(=O)(O)O)CC(C)C)cn1
InChIInChI=1S/C30H34N5O8PS/c1-4-31-30(39)34-26-11-20(28-33-24(15-45-28)17-5-6-17)22(12-32-26)18-7-8-25-21(10-18)27(36)23(29(37)38)13-35(25)19(9-16(2)3)14-43-44(40,41)42/h7-8,10-13,15-17,19H,4-6,9,14H2,1-3H3,(H,37,38)(H2,40,41,42)(H2,31,32,34,39)
InChIKeyYAQKBROZMLWEEI-UHFFFAOYSA-N
XLogP5.60
TPSA192.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 68781603) is 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3C(COP(=O)(O)O)CC(C)C)cn1.
What is the InChIKey of 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YAQKBROZMLWEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N5O8PS/c1-4-31-30(39)34-26-11-20(28-33-24(15-45-28)17-5-6-17)22(12-32-26)18-7-8-25-21(10-18)27(36)23(29(37)38)13-35(25)19(9-16(2)3)14-43-44(40,41)42/h7-8,10-13,15-17,19H,4-6,9,14H2,1-3H3,(H,37,38)(H2,40,41,42)(H2,31,32,34,39).
What are the key properties of 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid?
6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 655.67 g/mol, XLogP of 5.60, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-6-(ethylcarbamoylamino)-3-pyridinyl]-1-(4-methyl-1-phosphonooxypentan-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68781603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).