1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide

C35H36N2O4 — CID 66807886

IUPAC1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2cccc3ccccc23)C2(O)CC2)C(c2cccc3ccccc23)C2(O)CC2)CCCC1
InChIInChI=1S/C35H36N2O4/c36-31(38)33(17-5-6-18-33)32(39)37(29(34(40)19-20-34)27-15-7-11-23-9-1-3-13-25(23)27)30(35(41)21-22-35)28-16-8-12-24-10-2-4-14-26(24)28/h1-4,7-16,29-30,40-41H,5-6,17-22H2,(H2,36,38)
InChIKeyYJVMYOXTNRQETL-UHFFFAOYSA-N
MW548.68 g/mol
LogP5.70
Rot. Bonds8

About 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide

1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide (PubChem CID 66807886) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
PubChem CID66807886
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Name1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
SMILESNC(=O)C1(C(=O)N(C(c2cccc3ccccc23)C2(O)CC2)C(c2cccc3ccccc23)C2(O)CC2)CCCC1
InChIInChI=1S/C35H36N2O4/c36-31(38)33(17-5-6-18-33)32(39)37(29(34(40)19-20-34)27-15-7-11-23-9-1-3-13-25(23)27)30(35(41)21-22-35)28-16-8-12-24-10-2-4-14-26(24)28/h1-4,7-16,29-30,40-41H,5-6,17-22H2,(H2,36,38)
InChIKeyYJVMYOXTNRQETL-UHFFFAOYSA-N
XLogP5.70
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N',1-N'-bis[(1-hydroxycyclobutyl)-phenylmethyl]cyclopropane-1,1-dicarboxamide
CID 66923873
1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(4-methylphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
CID 66807744
1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide
CID 77217431
1-N',1-N'-bis[(1S)-2-hydroxy-2,2-bis(2-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopropane-1,1-dicarboxamide
CID 66807821
1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
CID 66807911
1-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
1-N',1-N'-bis[2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-3-naphthalen-1-ylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807797
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
1-N',1-N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)cyclohexane-1,1-dicarboxamide
CID 77217436
1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide
CID 77217710
1-N,1-N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 66807786
1-N',1-N'-bis[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]cyclohexane-1,1-dicarboxamide
CID 66923989

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide (CID 66807886) is 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(C(c2cccc3ccccc23)C2(O)CC2)C(c2cccc3ccccc23)C2(O)CC2)CCCC1.
What is the InChIKey of 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The InChIKey is YJVMYOXTNRQETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4/c36-31(38)33(17-5-6-18-33)32(39)37(29(34(40)19-20-34)27-15-7-11-23-9-1-3-13-25(23)27)30(35(41)21-22-35)28-16-8-12-24-10-2-4-14-26(24)28/h1-4,7-16,29-30,40-41H,5-6,17-22H2,(H2,36,38).
What are the key properties of 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide has a molecular weight of 548.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 66807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).