(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide

C36H43N3O2 — CID 11526829

IUPAC(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N3O2/c40-35(39-24-9-16-34(39)36(41,27-10-3-1-4-11-27)28-12-5-2-6-13-28)37-29-19-17-26(18-20-29)23-25-38-32-21-22-33(38)31-15-8-7-14-30(31)32/h1-8,10-15,26,29,32-34,41H,9,16-25H2,(H,37,40)/t26?,29?,32-,33+,34-/m0/s1
InChIKeyVNHPACAMQLYDNK-ZFIAJTFXSA-N
MW549.76 g/mol
LogP6.94
Rot. Bonds7

About (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide

(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 11526829) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID11526829
Molecular FormulaC36H43N3O2
Molecular Weight549.76 g/mol
Exact Mass549.34
IUPAC Name(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide
SMILESO=C(NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N3O2/c40-35(39-24-9-16-34(39)36(41,27-10-3-1-4-11-27)28-12-5-2-6-13-28)37-29-19-17-26(18-20-29)23-25-38-32-21-22-33(38)31-15-8-7-14-30(31)32/h1-8,10-15,26,29,32-34,41H,9,16-25H2,(H,37,40)/t26?,29?,32-,33+,34-/m0/s1
InChIKeyVNHPACAMQLYDNK-ZFIAJTFXSA-N
XLogP6.94
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide (CID 11526829) is (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide is O=C(NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is VNHPACAMQLYDNK-ZFIAJTFXSA-N. The full InChI is InChI=1S/C36H43N3O2/c40-35(39-24-9-16-34(39)36(41,27-10-3-1-4-11-27)28-12-5-2-6-13-28)37-29-19-17-26(18-20-29)23-25-38-32-21-22-33(38)31-15-8-7-14-30(31)32/h1-8,10-15,26,29,32-34,41H,9,16-25H2,(H,37,40)/t26?,29?,32-,33+,34-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide?
(2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 549.76 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 11526829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).