1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea

C32H34N4O3 — CID 89103140

IUPAC1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(CNC(=O)N(Cc2ccncc2)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C32H34N4O3/c1-39-29-10-4-6-26(20-29)21-34-31(38)36(22-25-12-16-33-17-13-25)32(24-37)14-18-35(19-15-32)23-28-9-5-8-27-7-2-3-11-30(27)28/h2-13,16-17,20,24H,14-15,18-19,21-23H2,1H3,(H,34,38)
InChIKeyBUOKUVKVQPVDFP-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.19
Rot. Bonds9

About 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea

1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 89103140) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID89103140
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
SMILESCOc1cccc(CNC(=O)N(Cc2ccncc2)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1
InChIInChI=1S/C32H34N4O3/c1-39-29-10-4-6-26(20-29)21-34-31(38)36(22-25-12-16-33-17-13-25)32(24-37)14-18-35(19-15-32)23-28-9-5-8-27-7-2-3-11-30(27)28/h2-13,16-17,20,24H,14-15,18-19,21-23H2,1H3,(H,34,38)
InChIKeyBUOKUVKVQPVDFP-UHFFFAOYSA-N
XLogP5.19
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 89103119
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)urea
CID 89073486
1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 89103139
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
CID 89073492
3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 15951231
3-[(3-methoxyphenyl)methyl]-1-methyl-1-(naphthalen-1-ylmethyl)urea
CID 86999385
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
CID 89103134
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
CID 89103114
N-[(3-methoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 2086540
1-[(3-methoxyphenyl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119455
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 91922987

Frequently Asked Questions

What is the IUPAC name of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea (CID 89103140) is 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea is COc1cccc(CNC(=O)N(Cc2ccncc2)C2(C=O)CCN(Cc3cccc4ccccc34)CC2)c1.
What is the InChIKey of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is BUOKUVKVQPVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-39-29-10-4-6-26(20-29)21-34-31(38)36(22-25-12-16-33-17-13-25)32(24-37)14-18-35(19-15-32)23-28-9-5-8-27-7-2-3-11-30(27)28/h2-13,16-17,20,24H,14-15,18-19,21-23H2,1H3,(H,34,38).
What are the key properties of 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea?
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 522.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 89103140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).