4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one

C28H33N5O2 — CID 58234505

IUPAC4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
SMILESCCCCOc1cc2c(c(N)n1)CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)nc1
InChIInChI=1S/C28H33N5O2/c1-2-3-14-35-26-16-25-23(28(29)31-26)15-27(34)33(25)19-21-8-11-24(30-17-21)22-9-6-20(7-10-22)18-32-12-4-5-13-32/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,29,31)
InChIKeyFEOWTCPFOYAUHN-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.59
Rot. Bonds9

About 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one

4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one (PubChem CID 58234505) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
PubChem CID58234505
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
SMILESCCCCOc1cc2c(c(N)n1)CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)nc1
InChIInChI=1S/C28H33N5O2/c1-2-3-14-35-26-16-25-23(28(29)31-26)15-27(34)33(25)19-21-8-11-24(30-17-21)22-9-6-20(7-10-22)18-32-12-4-5-13-32/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,29,31)
InChIKeyFEOWTCPFOYAUHN-UHFFFAOYSA-N
XLogP4.59
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
5-amino-7-butoxy-2,2-dimethyl-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,6-naphthyridin-3-one;5-amino-7-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 123280321
4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
CID 159239678
4-amino-6-methyl-1-[[6-(2-piperidin-1-ylethylamino)-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one
CID 157480223
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 147112630
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione
CID 163936118
5-amino-7-(butylamino)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278170
4-amino-7-[[2-chloro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[3-chloro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-7-[[4-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(2-methoxyethoxy)-7-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160522599
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
5-amino-7-phenylmethoxy-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278167
4-amino-6-[4-[1-[[4-[5-[[4-amino-6-(oxan-4-ylmethoxy)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]butoxy]-1-[[6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-imidazo[4,5-c]pyridin-2-one
CID 147963259
2-[4-[(1S)-1-methoxyethyl]phenyl]-5-(piperidin-1-ylmethyl)pyridine
CID 95123067

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one?
The IUPAC name of 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one (CID 58234505) is 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one.
What is the SMILES notation for 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one?
The canonical SMILES for 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one is CCCCOc1cc2c(c(N)n1)CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)nc1.
What is the InChIKey of 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one?
The InChIKey is FEOWTCPFOYAUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-2-3-14-35-26-16-25-23(28(29)31-26)15-27(34)33(25)19-21-8-11-24(30-17-21)22-9-6-20(7-10-22)18-32-12-4-5-13-32/h6-11,16-17H,2-5,12-15,18-19H2,1H3,(H2,29,31).
What are the key properties of 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one?
4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one has a molecular weight of 471.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-butoxy-1-[[6-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]methyl]-3H-pyrrolo[3,2-c]pyridin-2-one is sourced from PubChem (CID 58234505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).