3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid

C27H31ClN2O4 — CID 59677508

IUPAC3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(33)30-13-10-17(11-14-30)24-21-8-7-20(28)16-19(21)15-18(6-9-23(31)32)22-5-4-12-29-25(22)24/h4-5,7-8,12,15-17,24H,6,9-11,13-14H2,1-3H3,(H,31,32)
InChIKeyRFYNSHBMOQSZRS-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.23
Rot. Bonds4

About 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid

3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid (PubChem CID 59677508) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
PubChem CID59677508
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Name3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(33)30-13-10-17(11-14-30)24-21-8-7-20(28)16-19(21)15-18(6-9-23(31)32)22-5-4-12-29-25(22)24/h4-5,7-8,12,15-17,24H,6,9-11,13-14H2,1-3H3,(H,31,32)
InChIKeyRFYNSHBMOQSZRS-UHFFFAOYSA-N
XLogP6.23
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The IUPAC name of 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid (CID 59677508) is 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid.
What is the SMILES notation for 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The canonical SMILES for 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid is CC(C)(C)OC(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(=O)O)c3cccnc32)CC1.
What is the InChIKey of 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
The InChIKey is RFYNSHBMOQSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(33)30-13-10-17(11-14-30)24-21-8-7-20(28)16-19(21)15-18(6-9-23(31)32)22-5-4-12-29-25(22)24/h4-5,7-8,12,15-17,24H,6,9-11,13-14H2,1-3H3,(H,31,32).
What are the key properties of 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid?
3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid has a molecular weight of 483.01 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]propanoic acid is sourced from PubChem (CID 59677508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).