11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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

C23H20N6O2 — CID 90407704

IUPAC11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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(N[C@H](CO)Cc3ccccc3)nc2n1-c1ccccc1
InChIInChI=1S/C23H20N6O2/c30-14-16(11-15-7-3-1-4-8-15)26-23-24-12-18-20-19(13-25-28-20)22(31)29(21(18)27-23)17-9-5-2-6-10-17/h1-10,12-13,16,30H,11,14H2,(H,25,28)(H,24,26,27)/t16-/m0/s1
InChIKeyNMOOENXZLCRLDF-INIZCTEOSA-N
MW412.45 g/mol
LogP2.67
Rot. Bonds6

About 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 90407704) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 CID90407704
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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(N[C@H](CO)Cc3ccccc3)nc2n1-c1ccccc1
InChIInChI=1S/C23H20N6O2/c30-14-16(11-15-7-3-1-4-8-15)26-23-24-12-18-20-19(13-25-28-20)22(31)29(21(18)27-23)17-9-5-2-6-10-17/h1-10,12-13,16,30H,11,14H2,(H,25,28)(H,24,26,27)/t16-/m0/s1
InChIKeyNMOOENXZLCRLDF-INIZCTEOSA-N
XLogP2.67
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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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Related Compounds

8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
11-[(3-chlorophenyl)methylamino]-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 90407772
8-phenyl-11-(2-pyridin-4-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408314
11-[2-(4-fluorophenyl)ethylamino]-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 90407520
11-[(3-methoxyphenyl)methylamino]-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 90408378
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
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
11-[2-(2-fluorophenyl)ethylamino]-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 90407782
11-(4-methoxybutylamino)-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 90407802
11-[benzyl(methyl)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 90408006
11-(3-methylanilino)-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 90407901
11-[2-(3,4-dimethoxyphenyl)ethylamino]-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 90408256

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 90407704) is 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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(N[C@H](CO)Cc3ccccc3)nc2n1-c1ccccc1.
What is the InChIKey of 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 NMOOENXZLCRLDF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-14-16(11-15-7-3-1-4-8-15)26-23-24-12-18-20-19(13-25-28-20)22(31)29(21(18)27-23)17-9-5-2-6-10-17/h1-10,12-13,16,30H,11,14H2,(H,25,28)(H,24,26,27)/t16-/m0/s1.
What are the key properties of 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 412.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]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 90407704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).