5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile

C23H27N5O3 — CID 155917137

IUPAC5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)c1
InChIInChI=1S/C23H27N5O3/c24-14-17-13-20(27-15-17)23(31)28-12-4-10-25-21(29)8-7-19(9-11-26-22(30)16-28)18-5-2-1-3-6-18/h1-3,5-6,13,15,19,27H,4,7-12,16H2,(H,25,29)(H,26,30)
InChIKeyQFXCECRBNXQPOU-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.92
Rot. Bonds2

About 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile

5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile (PubChem CID 155917137) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
PubChem CID155917137
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)c1
InChIInChI=1S/C23H27N5O3/c24-14-17-13-20(27-15-17)23(31)28-12-4-10-25-21(29)8-7-19(9-11-26-22(30)16-28)18-5-2-1-3-6-18/h1-3,5-6,13,15,19,27H,4,7-12,16H2,(H,25,29)(H,26,30)
InChIKeyQFXCECRBNXQPOU-UHFFFAOYSA-N
XLogP1.92
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917802
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756
12-phenyl-4-(2-phenylmethoxybenzoyl)-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918585
4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916958
4-[2-(5-acetylthiophen-3-yl)acetyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155917806
4-[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914118
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 62897768
5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile
CID 169422516
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 96570569
2-(3-oxo-1,4-diazepane-1-carbonyl)-1H-quinolin-4-one
CID 62897216
5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874

Frequently Asked Questions

What is the IUPAC name of 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile (CID 155917137) is 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C2)c1.
What is the InChIKey of 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is QFXCECRBNXQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c24-14-17-13-20(27-15-17)23(31)28-12-4-10-25-21(29)8-7-19(9-11-26-22(30)16-28)18-5-2-1-3-6-18/h1-3,5-6,13,15,19,27H,4,7-12,16H2,(H,25,29)(H,26,30).
What are the key properties of 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile?
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 421.50 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 155917137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).