N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide

C22H24N6O2 — CID 136980361

IUPACN-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H24N6O2/c29-18(14-4-2-1-3-5-14)12-24-22(30)16-8-6-15(7-9-16)19-20-17-10-11-23-21(17)25-13-28(20)27-26-19/h1-5,10-11,13,15-16,18,23,29H,6-9,12H2,(H,24,30)/t15?,16?,18-/m1/s1
InChIKeyNCTNUTSSVIHKRQ-LEOMRAHMSA-N
MW404.47 g/mol
LogP2.73
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide

N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide (PubChem CID 136980361) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
PubChem CID136980361
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C22H24N6O2/c29-18(14-4-2-1-3-5-14)12-24-22(30)16-8-6-15(7-9-16)19-20-17-10-11-23-21(17)25-13-28(20)27-26-19/h1-5,10-11,13,15-16,18,23,29H,6-9,12H2,(H,24,30)/t15?,16?,18-/m1/s1
InChIKeyNCTNUTSSVIHKRQ-LEOMRAHMSA-N
XLogP2.73
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide (CID 136980361) is N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide is O=C(NC[C@@H](O)c1ccccc1)C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The InChIKey is NCTNUTSSVIHKRQ-LEOMRAHMSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-18(14-4-2-1-3-5-14)12-24-22(30)16-8-6-15(7-9-16)19-20-17-10-11-23-21(17)25-13-28(20)27-26-19/h1-5,10-11,13,15-16,18,23,29H,6-9,12H2,(H,24,30)/t15?,16?,18-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136980361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).