N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide

C21H22N4O — CID 25124568

IUPACN-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
SMILESNC[C@H](Cc1ccccc1)NC(=O)C1=Cc2c[nH]c3nccc(c23)CC1
InChIInChI=1S/C21H22N4O/c22-12-18(10-14-4-2-1-3-5-14)25-21(26)16-7-6-15-8-9-23-20-19(15)17(11-16)13-24-20/h1-5,8-9,11,13,18H,6-7,10,12,22H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyCWFMEXHNUXOJKJ-SFHVURJKSA-N
MW346.43 g/mol
LogP2.58
Rot. Bonds5

About N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide

N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide (PubChem CID 25124568) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
PubChem CID25124568
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
SMILESNC[C@H](Cc1ccccc1)NC(=O)C1=Cc2c[nH]c3nccc(c23)CC1
InChIInChI=1S/C21H22N4O/c22-12-18(10-14-4-2-1-3-5-14)25-21(26)16-7-6-15-8-9-23-20-19(15)17(11-16)13-24-20/h1-5,8-9,11,13,18H,6-7,10,12,22H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyCWFMEXHNUXOJKJ-SFHVURJKSA-N
XLogP2.58
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide with MolForge

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Related Compounds

9-acetyl-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
CID 25126590
N-(1-amino-3-phenylpropan-2-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-carboxamide
CID 24803465
N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide
CID 24990354
N-(1-amino-3-phenylpropan-2-yl)pyridine-3-carboxamide
CID 63754512
N-[(2R)-1-amino-3-phenylpropan-2-yl]-2-phenylbenzamide
CID 68724752
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
N-(1-amino-3-phenylpropan-2-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 69102089
N-(1-amino-3-phenylpropan-2-yl)-2-(hydroxymethyl)benzamide
CID 70473357
N-(1-amino-3-phenylpropan-2-yl)-3-methylfuran-2-carboxamide
CID 63753408
N-(1-amino-3-phenylpropan-2-yl)-2,4-difluorobenzamide
CID 63754320
N-[(2S)-1-amino-3-(4-phenylphenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69014504
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide (CID 25124568) is N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide is NC[C@H](Cc1ccccc1)NC(=O)C1=Cc2c[nH]c3nccc(c23)CC1.
What is the InChIKey of N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
The InChIKey is CWFMEXHNUXOJKJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O/c22-12-18(10-14-4-2-1-3-5-14)25-21(26)16-7-6-15-8-9-23-20-19(15)17(11-16)13-24-20/h1-5,8-9,11,13,18H,6-7,10,12,22H2,(H,23,24)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide?
N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide is sourced from PubChem (CID 25124568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).