13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C21H23N7O — CID 53250548

IUPAC13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12
InChIInChI=1S/C21H23N7O/c22-12-15-10-16-17(13-25-15)26-21-20(16)18(3-5-24-21)27-6-8-28(9-7-27)19(29)11-14-2-1-4-23-14/h3,5,10,13-14,23H,1-2,4,6-9,11H2,(H,24,26)/t14-/m0/s1
InChIKeyUIOOIQMKWKHMEZ-AWEZNQCLSA-N
MW389.46 g/mol
LogP1.77
Rot. Bonds3

About 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 53250548) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID53250548
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12
InChIInChI=1S/C21H23N7O/c22-12-15-10-16-17(13-25-15)26-21-20(16)18(3-5-24-21)27-6-8-28(9-7-27)19(29)11-14-2-1-4-23-14/h3,5,10,13-14,23H,1-2,4,6-9,11H2,(H,24,26)/t14-/m0/s1
InChIKeyUIOOIQMKWKHMEZ-AWEZNQCLSA-N
XLogP1.77
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 53250548) is 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1nccc(N3CCN(C(=O)C[C@@H]4CCCN4)CC3)c12.
What is the InChIKey of 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is UIOOIQMKWKHMEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N7O/c22-12-15-10-16-17(13-25-15)26-21-20(16)18(3-5-24-21)27-6-8-28(9-7-27)19(29)11-14-2-1-4-23-14/h3,5,10,13-14,23H,1-2,4,6-9,11H2,(H,24,26)/t14-/m0/s1.
What are the key properties of 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 53250548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).