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

C33H38N4O2 — CID 10052467

IUPAC6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)nc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C33H38N4O2/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/h8-15,23,26H,2-7,16-21H2,1H3,(H,35,38)
InChIKeyAAQGTMKSBKLFSR-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.90
Rot. Bonds9

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

6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 10052467) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID10052467
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCOc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)nc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C33H38N4O2/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/h8-15,23,26H,2-7,16-21H2,1H3,(H,35,38)
InChIKeyAAQGTMKSBKLFSR-UHFFFAOYSA-N
XLogP5.90
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)-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-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 10052467) is 6-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)nc3)CC2)ccc2c1CCCC2.
What is the InChIKey of 6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is AAQGTMKSBKLFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/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/h8-15,23,26H,2-7,16-21H2,1H3,(H,35,38).
What are the key properties of 6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 10052467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).