N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide

C19H25N5O2 — CID 118794381

IUPACN-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide
SMILESCc1ccc(CNC(=O)CCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C19H25N5O2/c1-14-2-4-15(5-3-14)10-20-19(25)7-9-23-8-6-18-17(12-23)24-16(13-26-18)11-21-22-24/h2-5,11,17-18H,6-10,12-13H2,1H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyZYRGIZFQHSOZDK-ROUUACIJSA-N
MW355.44 g/mol
LogP1.44
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide

N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide (PubChem CID 118794381) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide
PubChem CID118794381
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide
SMILESCc1ccc(CNC(=O)CCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1
InChIInChI=1S/C19H25N5O2/c1-14-2-4-15(5-3-14)10-20-19(25)7-9-23-8-6-18-17(12-23)24-16(13-26-18)11-21-22-24/h2-5,11,17-18H,6-10,12-13H2,1H3,(H,20,25)/t17-,18-/m0/s1
InChIKeyZYRGIZFQHSOZDK-ROUUACIJSA-N
XLogP1.44
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide with MolForge

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Related Compounds

(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118770132
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
CID 109019797
3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 50958038
N-[(4-methylphenyl)methyl]-3-[(2R)-2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 95554541
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
2-[(3S)-3-aminopyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119933946
2-[2-(aminomethyl)morpholin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 114395245
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)propanamide
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2-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616915
1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 134046327
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 109019783

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide (CID 118794381) is N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide is Cc1ccc(CNC(=O)CCN2CC[C@@H]3OCc4cnnn4[C@H]3C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide?
The InChIKey is ZYRGIZFQHSOZDK-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-14-2-4-15(5-3-14)10-20-19(25)7-9-23-8-6-18-17(12-23)24-16(13-26-18)11-21-22-24/h2-5,11,17-18H,6-10,12-13H2,1H3,(H,20,25)/t17-,18-/m0/s1.
What are the key properties of N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide?
N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide has a molecular weight of 355.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide is sourced from PubChem (CID 118794381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).