11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C20H20N6O2 — CID 90407739

IUPAC11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NC3CCC(O)CC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H20N6O2/c27-14-8-6-12(7-9-14)23-20-21-10-15-17-16(11-22-25-17)19(28)26(18(15)24-20)13-4-2-1-3-5-13/h1-5,10-12,14,27H,6-9H2,(H,22,25)(H,21,23,24)
InChIKeyCPRJJRLEIKRQJD-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.37
Rot. Bonds3

About 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407739) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407739
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESO=c1c2cn[nH]c2c2cnc(NC3CCC(O)CC3)nc2n1-c1ccccc1
InChIInChI=1S/C20H20N6O2/c27-14-8-6-12(7-9-14)23-20-21-10-15-17-16(11-22-25-17)19(28)26(18(15)24-20)13-4-2-1-3-5-13/h1-5,10-12,14,27H,6-9H2,(H,22,25)(H,21,23,24)
InChIKeyCPRJJRLEIKRQJD-UHFFFAOYSA-N
XLogP2.37
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407739) is 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is O=c1c2cn[nH]c2c2cnc(NC3CCC(O)CC3)nc2n1-c1ccccc1.
What is the InChIKey of 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is CPRJJRLEIKRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-14-8-6-12(7-9-14)23-20-21-10-15-17-16(11-22-25-17)19(28)26(18(15)24-20)13-4-2-1-3-5-13/h1-5,10-12,14,27H,6-9H2,(H,22,25)(H,21,23,24).
What are the key properties of 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 376.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).