4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid

C27H31FN2O4 — CID 71142288

IUPAC4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
SMILESO=C(O)CCCN(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21
InChIInChI=1S/C27H31FN2O4/c28-19-11-14-24-22(16-19)26(29(20-12-13-20)15-5-10-25(31)32)21-8-4-9-23(21)30(24)27(33)34-17-18-6-2-1-3-7-18/h1-3,6-7,11,14,16,20-21,23,26H,4-5,8-10,12-13,15,17H2,(H,31,32)/t21-,23+,26-/m1/s1
InChIKeyKBKLFVDCAXWUDY-VIICAESSSA-N
MW466.55 g/mol
LogP5.52
Rot. Bonds8

About 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid

4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid (PubChem CID 71142288) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
PubChem CID71142288
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
SMILESO=C(O)CCCN(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21
InChIInChI=1S/C27H31FN2O4/c28-19-11-14-24-22(16-19)26(29(20-12-13-20)15-5-10-25(31)32)21-8-4-9-23(21)30(24)27(33)34-17-18-6-2-1-3-7-18/h1-3,6-7,11,14,16,20-21,23,26H,4-5,8-10,12-13,15,17H2,(H,31,32)/t21-,23+,26-/m1/s1
InChIKeyKBKLFVDCAXWUDY-VIICAESSSA-N
XLogP5.52
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid with MolForge

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Related Compounds

4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
CID 71117480
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128598
4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 78031206
4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid
CID 71140270

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid?
The IUPAC name of 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid (CID 71142288) is 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid.
What is the SMILES notation for 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid?
The canonical SMILES for 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid is O=C(O)CCCN(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@H]21.
What is the InChIKey of 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid?
The InChIKey is KBKLFVDCAXWUDY-VIICAESSSA-N. The full InChI is InChI=1S/C27H31FN2O4/c28-19-11-14-24-22(16-19)26(29(20-12-13-20)15-5-10-25(31)32)21-8-4-9-23(21)30(24)27(33)34-17-18-6-2-1-3-7-18/h1-3,6-7,11,14,16,20-21,23,26H,4-5,8-10,12-13,15,17H2,(H,31,32)/t21-,23+,26-/m1/s1.
What are the key properties of 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid?
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid has a molecular weight of 466.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid is sourced from PubChem (CID 71142288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).