2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

C46H70N8O7 — CID 67232319

IUPAC2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCNc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)N(C)C1CCCCC1.O=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(N3CCOCC3)n2)CCCNC1
InChIInChI=1S/C23H34N4O4.C23H36N4O3/c28-20(29)15-23(9-4-10-24-16-23)19-8-7-18(21(26-19)27-11-13-31-14-12-27)22(30)25-17-5-2-1-3-6-17;1-3-13-25-21-18(22(30)27(2)17-8-5-4-6-9-17)10-11-19(26-21)23(15-20(28)29)12-7-14-24-16-23/h7-8,17,24H,1-6,9-16H2,(H,25,30)(H,28,29);10-11,17,24H,3-9,12-16H2,1-2H3,(H,25,26)(H,28,29)/t2*23-/m00/s1
InChIKeyBXSIRQPOURXOSK-MGRJJKNYSA-N
MW847.11 g/mol
LogP5.48
Rot. Bonds14

About 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67232319) has the molecular formula C46H70N8O7 and a molecular weight of 847.11 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67232319
Molecular FormulaC46H70N8O7
Molecular Weight847.11 g/mol
Exact Mass846.54
IUPAC Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCNc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)N(C)C1CCCCC1.O=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(N3CCOCC3)n2)CCCNC1
InChIInChI=1S/C23H34N4O4.C23H36N4O3/c28-20(29)15-23(9-4-10-24-16-23)19-8-7-18(21(26-19)27-11-13-31-14-12-27)22(30)25-17-5-2-1-3-6-17;1-3-13-25-21-18(22(30)27(2)17-8-5-4-6-9-17)10-11-19(26-21)23(15-20(28)29)12-7-14-24-16-23/h7-8,17,24H,1-6,9-16H2,(H,25,30)(H,28,29);10-11,17,24H,3-9,12-16H2,1-2H3,(H,25,26)(H,28,29)/t2*23-/m00/s1
InChIKeyBXSIRQPOURXOSK-MGRJJKNYSA-N
XLogP5.48
TPSA198.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.11
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67232319) is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is CCCNc1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)N(C)C1CCCCC1.O=C(O)C[C@@]1(c2ccc(C(=O)NC3CCCCC3)c(N3CCOCC3)n2)CCCNC1.
What is the InChIKey of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is BXSIRQPOURXOSK-MGRJJKNYSA-N. The full InChI is InChI=1S/C23H34N4O4.C23H36N4O3/c28-20(29)15-23(9-4-10-24-16-23)19-8-7-18(21(26-19)27-11-13-31-14-12-27)22(30)25-17-5-2-1-3-6-17;1-3-13-25-21-18(22(30)27(2)17-8-5-4-6-9-17)10-11-19(26-21)23(15-20(28)29)12-7-14-24-16-23/h7-8,17,24H,1-6,9-16H2,(H,25,30)(H,28,29);10-11,17,24H,3-9,12-16H2,1-2H3,(H,25,26)(H,28,29)/t2*23-/m00/s1.
What are the key properties of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 847.11 g/mol, XLogP of 5.48, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-morpholin-4-yl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-[cyclohexyl(methyl)carbamoyl]-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67232319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).