6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

C33H43N7O4 — CID 163424317

IUPAC6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOC(c1c(N2CCCNCC2)n(CC=C(C)C)c2c(=O)n(Cc3nccc4ccccc34)c(=O)n(C)c12)N1CCOCC1
InChIInChI=1S/C33H43N7O4/c1-23(2)11-16-39-29-28(27(30(39)37-15-7-12-34-14-17-37)32(43-4)38-18-20-44-21-19-38)36(3)33(42)40(31(29)41)22-26-25-9-6-5-8-24(25)10-13-35-26/h5-6,8-11,13,32,34H,7,12,14-22H2,1-4H3
InChIKeyALDXNZJEXMFDPF-UHFFFAOYSA-N
MW601.75 g/mol
LogP2.84
Rot. Bonds8

About 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163424317) has the molecular formula C33H43N7O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163424317
Molecular FormulaC33H43N7O4
Molecular Weight601.75 g/mol
Exact Mass601.34
IUPAC Name6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOC(c1c(N2CCCNCC2)n(CC=C(C)C)c2c(=O)n(Cc3nccc4ccccc34)c(=O)n(C)c12)N1CCOCC1
InChIInChI=1S/C33H43N7O4/c1-23(2)11-16-39-29-28(27(30(39)37-15-7-12-34-14-17-37)32(43-4)38-18-20-44-21-19-38)36(3)33(42)40(31(29)41)22-26-25-9-6-5-8-24(25)10-13-35-26/h5-6,8-11,13,32,34H,7,12,14-22H2,1-4H3
InChIKeyALDXNZJEXMFDPF-UHFFFAOYSA-N
XLogP2.84
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163424317) is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is COC(c1c(N2CCCNCC2)n(CC=C(C)C)c2c(=O)n(Cc3nccc4ccccc34)c(=O)n(C)c12)N1CCOCC1.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ALDXNZJEXMFDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4/c1-23(2)11-16-39-29-28(27(30(39)37-15-7-12-34-14-17-37)32(43-4)38-18-20-44-21-19-38)36(3)33(42)40(31(29)41)22-26-25-9-6-5-8-24(25)10-13-35-26/h5-6,8-11,13,32,34H,7,12,14-22H2,1-4H3.
What are the key properties of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 601.75 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-7-[methoxy(morpholin-4-yl)methyl]-1-methyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163424317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).