4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide

C21H25ClN4O — CID 131912899

IUPAC4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H25ClN4O/c1-24-12-17(22)9-18(24)20(27)23-19-15-10-25-7-8-26(11-15)14-21(19,13-25)16-5-3-2-4-6-16/h2-6,9,12,15,19H,7-8,10-11,13-14H2,1H3,(H,23,27)
InChIKeyJSODNSNQNUIPQM-UHFFFAOYSA-N
MW384.91 g/mol
LogP1.98
Rot. Bonds3

About 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide

4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide (PubChem CID 131912899) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
PubChem CID131912899
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H25ClN4O/c1-24-12-17(22)9-18(24)20(27)23-19-15-10-25-7-8-26(11-15)14-21(19,13-25)16-5-3-2-4-6-16/h2-6,9,12,15,19H,7-8,10-11,13-14H2,1H3,(H,23,27)
InChIKeyJSODNSNQNUIPQM-UHFFFAOYSA-N
XLogP1.98
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
5-methoxy-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-2-carboxamide
CID 131898552
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)indole-4-carboxamide
CID 131951396
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239
1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 156584364
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide (CID 131912899) is 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide?
The InChIKey is JSODNSNQNUIPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-24-12-17(22)9-18(24)20(27)23-19-15-10-25-7-8-26(11-15)14-21(19,13-25)16-5-3-2-4-6-16/h2-6,9,12,15,19H,7-8,10-11,13-14H2,1H3,(H,23,27).
What are the key properties of 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide?
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 131912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).