methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate

C32H41N3O5S — CID 46239566

IUPACmethyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)OC
InChIInChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1
InChIKeyOHDHGPWHGQPFCD-QPTUXGOLSA-N
MW579.76 g/mol
LogP6.56
Rot. Bonds12

About methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate

methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate (PubChem CID 46239566) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
PubChem CID46239566
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Namemethyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)OC
InChIInChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1
InChIKeyOHDHGPWHGQPFCD-QPTUXGOLSA-N
XLogP6.56
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate (CID 46239566) is methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?
The InChIKey is OHDHGPWHGQPFCD-QPTUXGOLSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate?
methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate has a molecular weight of 579.76 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 46239566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).