ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate

C29H35FN6O3 — CID 126738977

IUPACethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1
InChIInChI=1S/C29H35FN6O3/c1-3-39-29(38)36-10-8-35(9-11-36)21-15-24-25(30)5-4-23(27(24)33-16-21)28(37)34-26-17-32-7-6-22(26)19-12-18(2)13-20(31)14-19/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1
InChIKeyFJBKCFWMNNRXFB-ZCNNSNEGSA-N
MW534.64 g/mol
LogP4.53
Rot. Bonds5

About ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate

ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate (PubChem CID 126738977) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate
PubChem CID126738977
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Nameethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1
InChIInChI=1S/C29H35FN6O3/c1-3-39-29(38)36-10-8-35(9-11-36)21-15-24-25(30)5-4-23(27(24)33-16-21)28(37)34-26-17-32-7-6-22(26)19-12-18(2)13-20(31)14-19/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1
InChIKeyFJBKCFWMNNRXFB-ZCNNSNEGSA-N
XLogP4.53
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate 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 ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate (CID 126738977) is ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnc3c(C(=O)Nc4cnccc4[C@@H]4C[C@H](C)C[C@H](N)C4)ccc(F)c3c2)CC1.
What is the InChIKey of ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate?
The InChIKey is FJBKCFWMNNRXFB-ZCNNSNEGSA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-3-39-29(38)36-10-8-35(9-11-36)21-15-24-25(30)5-4-23(27(24)33-16-21)28(37)34-26-17-32-7-6-22(26)19-12-18(2)13-20(31)14-19/h4-7,15-20H,3,8-14,31H2,1-2H3,(H,34,37)/t18-,19+,20-/m0/s1.
What are the key properties of ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate?
ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-[[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]carbamoyl]-5-fluoroquinolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).