3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid

C29H37ClN4O3 — CID 11526539

IUPAC3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid
SMILESO=C(O)CCN[C@H]1CCCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)C1
InChIInChI=1S/C29H37ClN4O3/c30-23-4-5-24-22(3-6-25(33-24)34-9-1-2-21(16-34)31-8-7-26(35)36)27(23)28(37)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29/h3-6,18-21,31H,1-2,7-17H2,(H,32,37)(H,35,36)/t18?,19?,20?,21-,29?/m0/s1
InChIKeyKKYZBXQAJXMBEC-CKMRVLJOSA-N
MW525.09 g/mol
LogP4.87
Rot. Bonds8

About 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid

3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid (PubChem CID 11526539) has the molecular formula C29H37ClN4O3 and a molecular weight of 525.09 g/mol. Its IUPAC name is 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid
PubChem CID11526539
Molecular FormulaC29H37ClN4O3
Molecular Weight525.09 g/mol
Exact Mass524.26
IUPAC Name3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid
SMILESO=C(O)CCN[C@H]1CCCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)C1
InChIInChI=1S/C29H37ClN4O3/c30-23-4-5-24-22(3-6-25(33-24)34-9-1-2-21(16-34)31-8-7-26(35)36)27(23)28(37)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29/h3-6,18-21,31H,1-2,7-17H2,(H,32,37)(H,35,36)/t18?,19?,20?,21-,29?/m0/s1
InChIKeyKKYZBXQAJXMBEC-CKMRVLJOSA-N
XLogP4.87
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid (CID 11526539) is 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid is O=C(O)CCN[C@H]1CCCN(c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)C1.
What is the InChIKey of 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid?
The InChIKey is KKYZBXQAJXMBEC-CKMRVLJOSA-N. The full InChI is InChI=1S/C29H37ClN4O3/c30-23-4-5-24-22(3-6-25(33-24)34-9-1-2-21(16-34)31-8-7-26(35)36)27(23)28(37)32-17-29-13-18-10-19(14-29)12-20(11-18)15-29/h3-6,18-21,31H,1-2,7-17H2,(H,32,37)(H,35,36)/t18?,19?,20?,21-,29?/m0/s1.
What are the key properties of 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid?
3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid has a molecular weight of 525.09 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]piperidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 11526539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).