(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C39H47N9O3 — CID 70646671

IUPAC(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N3CCCCC3)cc2CCc2cc(C(=O)N3CCCCC3)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C39H47N9O3/c1-25(41-24-35(49)48-31(23-40)20-30-21-34(30)48)22-39(38-42-44-45-43-38)32-12-10-28(36(50)46-14-4-2-5-15-46)18-26(32)8-9-27-19-29(11-13-33(27)39)37(51)47-16-6-3-7-17-47/h10-13,18-19,25,30-31,34,41H,2-9,14-17,20-22,24H2,1H3,(H,42,43,44,45)/t25-,30-,31?,34+/m1/s1
InChIKeyDRZBEDXSNVFJSB-RYCVETBHSA-N
MW689.86 g/mol
LogP3.77
Rot. Bonds8

About (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70646671) has the molecular formula C39H47N9O3 and a molecular weight of 689.86 g/mol. Its IUPAC name is (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70646671
Molecular FormulaC39H47N9O3
Molecular Weight689.86 g/mol
Exact Mass689.38
IUPAC Name(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N3CCCCC3)cc2CCc2cc(C(=O)N3CCCCC3)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C39H47N9O3/c1-25(41-24-35(49)48-31(23-40)20-30-21-34(30)48)22-39(38-42-44-45-43-38)32-12-10-28(36(50)46-14-4-2-5-15-46)18-26(32)8-9-27-19-29(11-13-33(27)39)37(51)47-16-6-3-7-17-47/h10-13,18-19,25,30-31,34,41H,2-9,14-17,20-22,24H2,1H3,(H,42,43,44,45)/t25-,30-,31?,34+/m1/s1
InChIKeyDRZBEDXSNVFJSB-RYCVETBHSA-N
XLogP3.77
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.86
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70646671) is (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N3CCCCC3)cc2CCc2cc(C(=O)N3CCCCC3)ccc21)NCC(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is DRZBEDXSNVFJSB-RYCVETBHSA-N. The full InChI is InChI=1S/C39H47N9O3/c1-25(41-24-35(49)48-31(23-40)20-30-21-34(30)48)22-39(38-42-44-45-43-38)32-12-10-28(36(50)46-14-4-2-5-15-46)18-26(32)8-9-27-19-29(11-13-33(27)39)37(51)47-16-6-3-7-17-47/h10-13,18-19,25,30-31,34,41H,2-9,14-17,20-22,24H2,1H3,(H,42,43,44,45)/t25-,30-,31?,34+/m1/s1.
What are the key properties of (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 689.86 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[2-[[(2R)-1-[6,13-bis(piperidine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]propan-2-yl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70646671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).