N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide

C28H35N5O2 — CID 71061750

IUPACN-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1
InChIInChI=1S/C28H35N5O2/c1-35-25-10-8-23(9-11-25)22-31-27(34)7-3-2-4-17-32-18-20-33(21-19-32)28-26(6-5-14-30-28)24-12-15-29-16-13-24/h5-6,8-16H,2-4,7,17-22H2,1H3,(H,31,34)
InChIKeyCWIFGIQTYBBWKF-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.15
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide

N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide (PubChem CID 71061750) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
PubChem CID71061750
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1
InChIInChI=1S/C28H35N5O2/c1-35-25-10-8-23(9-11-25)22-31-27(34)7-3-2-4-17-32-18-20-33(21-19-32)28-26(6-5-14-30-28)24-12-15-29-16-13-24/h5-6,8-16H,2-4,7,17-22H2,1H3,(H,31,34)
InChIKeyCWIFGIQTYBBWKF-UHFFFAOYSA-N
XLogP4.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide (CID 71061750) is N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide is COc1ccc(CNC(=O)CCCCCN2CCN(c3ncccc3-c3ccncc3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide?
The InChIKey is CWIFGIQTYBBWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-35-25-10-8-23(9-11-25)22-31-27(34)7-3-2-4-17-32-18-20-33(21-19-32)28-26(6-5-14-30-28)24-12-15-29-16-13-24/h5-6,8-16H,2-4,7,17-22H2,1H3,(H,31,34).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide?
N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide has a molecular weight of 473.62 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide is sourced from PubChem (CID 71061750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).