3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C31H38N4O4 — CID 46224777

IUPAC3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C31H38N4O4/c1-20-15-21(2)29(22(3)16-20)30(36)34-27(31(37)38)17-23-5-7-25(8-6-23)35-13-10-24(11-14-35)19-33-28-18-26(39-4)9-12-32-28/h5-9,12,15-16,18,24,27H,10-11,13-14,17,19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyOPEFUTCWWOFWSN-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.77
Rot. Bonds10

About 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46224777) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46224777
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIInChI=1S/C31H38N4O4/c1-20-15-21(2)29(22(3)16-20)30(36)34-27(31(37)38)17-23-5-7-25(8-6-23)35-13-10-24(11-14-35)19-33-28-18-26(39-4)9-12-32-28/h5-9,12,15-16,18,24,27H,10-11,13-14,17,19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38)
InChIKeyOPEFUTCWWOFWSN-UHFFFAOYSA-N
XLogP4.77
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46224777) is 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1.
What is the InChIKey of 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is OPEFUTCWWOFWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-20-15-21(2)29(22(3)16-20)30(36)34-27(31(37)38)17-23-5-7-25(8-6-23)35-13-10-24(11-14-35)19-33-28-18-26(39-4)9-12-32-28/h5-9,12,15-16,18,24,27H,10-11,13-14,17,19H2,1-4H3,(H,32,33)(H,34,36)(H,37,38).
What are the key properties of 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 530.67 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]piperidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46224777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).