[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C23H31ClN4O — CID 137337256

IUPAC[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(Cl)c1CN1CC2CN(Cc3ccc(N(C)C)nc3)CC2(CO)C1
InChIInChI=1S/C23H31ClN4O/c1-17-5-4-6-21(24)20(17)13-28-12-19-11-27(14-23(19,15-28)16-29)10-18-7-8-22(25-9-18)26(2)3/h4-9,19,29H,10-16H2,1-3H3
InChIKeyPAPRBTWLQSFGBW-UHFFFAOYSA-N
MW414.98 g/mol
LogP3.04
Rot. Bonds6

About [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 137337256) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID137337256
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1cccc(Cl)c1CN1CC2CN(Cc3ccc(N(C)C)nc3)CC2(CO)C1
InChIInChI=1S/C23H31ClN4O/c1-17-5-4-6-21(24)20(17)13-28-12-19-11-27(14-23(19,15-28)16-29)10-18-7-8-22(25-9-18)26(2)3/h4-9,19,29H,10-16H2,1-3H3
InChIKeyPAPRBTWLQSFGBW-UHFFFAOYSA-N
XLogP3.04
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 137337256) is [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is Cc1cccc(Cl)c1CN1CC2CN(Cc3ccc(N(C)C)nc3)CC2(CO)C1.
What is the InChIKey of [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is PAPRBTWLQSFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-17-5-4-6-21(24)20(17)13-28-12-19-11-27(14-23(19,15-28)16-29)10-18-7-8-22(25-9-18)26(2)3/h4-9,19,29H,10-16H2,1-3H3.
What are the key properties of [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 414.98 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-methylphenyl)methyl]-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 137337256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).