(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

C26H31N3O — CID 92968900

IUPAC(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C26H31N3O/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20-,21+,24+,25+/m0/s1
InChIKeyTZTZSZHTXVSREU-ZNDGRNAPSA-N
MW401.55 g/mol
LogP5.27
Rot. Bonds1

About (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide

(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (PubChem CID 92968900) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
PubChem CID92968900
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C26H31N3O/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20-,21+,24+,25+/m0/s1
InChIKeyTZTZSZHTXVSREU-ZNDGRNAPSA-N
XLogP5.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
N-[1-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]indol-4-yl]acetamide
CID 126418059
(1S)-N-[3-(trifluoromethoxy)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364174
methyl 4-[[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]benzoate
CID 98894235
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
(1R,2S,9R,10R)-N-(2-methylphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 92980805
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The IUPAC name of (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide (CID 92968900) is (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The canonical SMILES for (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is O=C(Nc1cccc2ccccc12)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
The InChIKey is TZTZSZHTXVSREU-ZNDGRNAPSA-N. The full InChI is InChI=1S/C26H31N3O/c30-26(27-23-11-5-8-18-7-1-2-10-22(18)23)29-14-6-9-19-15-20-16-21(25(19)29)17-28-13-4-3-12-24(20)28/h1-2,5,7-8,10-11,15,20-21,24-25H,3-4,6,9,12-14,16-17H2,(H,27,30)/t20-,21+,24+,25+/m0/s1.
What are the key properties of (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide?
(1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide has a molecular weight of 401.55 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide is sourced from PubChem (CID 92968900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).