6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide

C33H40N4O2 — CID 142849823

IUPAC6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILES[H]/N=C/c1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OC)CCCC5)CC3)cn2)cc1
InChIInChI=1S/C33H40N4O2/c1-39-32-29-7-3-2-6-25(29)12-14-30(32)26-16-20-37(21-17-26)19-5-4-18-35-33(38)28-13-15-31(36-23-28)27-10-8-24(22-34)9-11-27/h8-15,22-23,26,34H,2-7,16-21H2,1H3,(H,35,38)/b34-22+
InChIKeyPENGPJPURGTMCD-PPOKSSTKSA-N
MW524.71 g/mol
LogP6.02
Rot. Bonds10

About 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide

6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 142849823) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID142849823
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILES[H]/N=C/c1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OC)CCCC5)CC3)cn2)cc1
InChIInChI=1S/C33H40N4O2/c1-39-32-29-7-3-2-6-25(29)12-14-30(32)26-16-20-37(21-17-26)19-5-4-18-35-33(38)28-13-15-31(36-23-28)27-10-8-24(22-34)9-11-27/h8-15,22-23,26,34H,2-7,16-21H2,1H3,(H,35,38)/b34-22+
InChIKeyPENGPJPURGTMCD-PPOKSSTKSA-N
XLogP6.02
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 142849823) is 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide is [H]/N=C/c1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OC)CCCC5)CC3)cn2)cc1.
What is the InChIKey of 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is PENGPJPURGTMCD-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-39-32-29-7-3-2-6-25(29)12-14-30(32)26-16-20-37(21-17-26)19-5-4-18-35-33(38)28-13-15-31(36-23-28)27-10-8-24(22-34)9-11-27/h8-15,22-23,26,34H,2-7,16-21H2,1H3,(H,35,38)/b34-22+.
What are the key properties of 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methanimidoylphenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 142849823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).