(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C24H26N4O2 — CID 123226715

IUPAC(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCc1ccc(-c2ccc(-n3nc(C(=O)NC(C)(C)CO)c4c3[C@H]3C[C@H]3C4)nc2)cc1
InChIInChI=1S/C24H26N4O2/c1-14-4-6-15(7-5-14)16-8-9-20(25-12-16)28-22-18-10-17(18)11-19(22)21(27-28)23(30)26-24(2,3)13-29/h4-9,12,17-18,29H,10-11,13H2,1-3H3,(H,26,30)/t17-,18-/m0/s1
InChIKeyCXEYXJAYCZTGJN-ROUUACIJSA-N
MW402.50 g/mol
LogP3.40
Rot. Bonds5

About (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123226715) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123226715
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCc1ccc(-c2ccc(-n3nc(C(=O)NC(C)(C)CO)c4c3[C@H]3C[C@H]3C4)nc2)cc1
InChIInChI=1S/C24H26N4O2/c1-14-4-6-15(7-5-14)16-8-9-20(25-12-16)28-22-18-10-17(18)11-19(22)21(27-28)23(30)26-24(2,3)13-29/h4-9,12,17-18,29H,10-11,13H2,1-3H3,(H,26,30)/t17-,18-/m0/s1
InChIKeyCXEYXJAYCZTGJN-ROUUACIJSA-N
XLogP3.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123226715) is (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is Cc1ccc(-c2ccc(-n3nc(C(=O)NC(C)(C)CO)c4c3[C@H]3C[C@H]3C4)nc2)cc1.
What is the InChIKey of (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is CXEYXJAYCZTGJN-ROUUACIJSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-14-4-6-15(7-5-14)16-8-9-20(25-12-16)28-22-18-10-17(18)11-19(22)21(27-28)23(30)26-24(2,3)13-29/h4-9,12,17-18,29H,10-11,13H2,1-3H3,(H,26,30)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).