4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C23H27N5O4 — CID 169329503

IUPAC4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C23H27N5O4/c1-32-17-12-14(27-10-6-23(7-11-27)4-8-25-9-5-23)2-3-16(17)28-18(29)13-15-19(20(28)24)22(31)26-21(15)30/h2-3,12-13,25H,4-11,24H2,1H3,(H,26,30,31)
InChIKeyMVQQMFZIZDFDDI-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.28
Rot. Bonds3

About 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329503) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329503
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C23H27N5O4/c1-32-17-12-14(27-10-6-23(7-11-27)4-8-25-9-5-23)2-3-16(17)28-18(29)13-15-19(20(28)24)22(31)26-21(15)30/h2-3,12-13,25H,4-11,24H2,1H3,(H,26,30,31)
InChIKeyMVQQMFZIZDFDDI-UHFFFAOYSA-N
XLogP1.28
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]methanesulfonamide
CID 169327804
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
4-amino-5-(8-methoxy-2-methylquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327501

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329503) is 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(N2CCC3(CCNCC3)CC2)ccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is MVQQMFZIZDFDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-32-17-12-14(27-10-6-23(7-11-27)4-8-25-9-5-23)2-3-16(17)28-18(29)13-15-19(20(28)24)22(31)26-21(15)30/h2-3,12-13,25H,4-11,24H2,1H3,(H,26,30,31).
What are the key properties of 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 437.50 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).