4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide

C29H29N3O — CID 92772741

IUPAC4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C29H29N3O/c1-20(14-15-21-8-3-2-4-9-21)30-29(33)24-18-16-23(17-19-24)27-26-13-7-11-22-10-5-6-12-25(22)28(26)32-31-27/h2-6,8-10,12,16-20H,7,11,13-15H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyLDSHOSKUYWUNBR-HXUWFJFHSA-N
MW435.57 g/mol
LogP5.98
Rot. Bonds6

About 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide

4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide (PubChem CID 92772741) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide
PubChem CID92772741
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1
InChIInChI=1S/C29H29N3O/c1-20(14-15-21-8-3-2-4-9-21)30-29(33)24-18-16-23(17-19-24)27-26-13-7-11-22-10-5-6-12-25(22)28(26)32-31-27/h2-6,8-10,12,16-20H,7,11,13-15H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyLDSHOSKUYWUNBR-HXUWFJFHSA-N
XLogP5.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide with MolForge

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Related Compounds

N-benzyl-4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-methylbenzamide
CID 46091992
N-[(2R)-4-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704780
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-(4-phenylbutan-2-yl)benzamide
CID 46091856
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 93017301
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
2-methyl-1,3-dioxo-N-(4-phenylbutan-2-yl)isoindole-5-carboxamide
CID 51157933
4-(2-oxopyrrolidin-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 40515622

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide (CID 92772741) is 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide is C[C@H](CCc1ccccc1)NC(=O)c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1.
What is the InChIKey of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The InChIKey is LDSHOSKUYWUNBR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N3O/c1-20(14-15-21-8-3-2-4-9-21)30-29(33)24-18-16-23(17-19-24)27-26-13-7-11-22-10-5-6-12-25(22)28(26)32-31-27/h2-6,8-10,12,16-20H,7,11,13-15H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1.
What are the key properties of 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide?
4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-[(2R)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 92772741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).