[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone

C27H32N8O — CID 58299716

IUPAC[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O/c1-33(2)19-10-13-34(14-11-19)26(36)18-7-8-24(29-15-18)31-27-30-16-22-21-9-12-28-17-23(21)35(25(22)32-27)20-5-3-4-6-20/h7-9,12,15-17,19-20H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32)
InChIKeyXMDZCLSJGZZXSD-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.40
Rot. Bonds5

About [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone

[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 58299716) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID58299716
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32N8O/c1-33(2)19-10-13-34(14-11-19)26(36)18-7-8-24(29-15-18)31-27-30-16-22-21-9-12-28-17-23(21)35(25(22)32-27)20-5-3-4-6-20/h7-9,12,15-17,19-20H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32)
InChIKeyXMDZCLSJGZZXSD-UHFFFAOYSA-N
XLogP4.40
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 58299716) is [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is XMDZCLSJGZZXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-33(2)19-10-13-34(14-11-19)26(36)18-7-8-24(29-15-18)31-27-30-16-22-21-9-12-28-17-23(21)35(25(22)32-27)20-5-3-4-6-20/h7-9,12,15-17,19-20H,3-6,10-11,13-14H2,1-2H3,(H,29,30,31,32).
What are the key properties of [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 484.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 58299716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).