N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide

C25H28N8O5 — CID 145288200

IUPACN-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3N=C(N)NC32C1O
InChIInChI=1S/C25H28N8O5/c1-38-16-7-6-12-4-2-3-5-13(12)19(16)22(37)28-15-11-33-24(27)29-14(10-32-17(34)8-9-18(32)35)20-25(33,21(15)36)31-23(26)30-20/h2-7,14-15,20-21,36H,8-11H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31)/t14-,15?,20?,21?,25?/m0/s1
InChIKeyZXCSKYXRETZAGI-RTXUGSAMSA-N
MW520.55 g/mol
LogP-1.55
Rot. Bonds5

About N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide

N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide (PubChem CID 145288200) has the molecular formula C25H28N8O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide
PubChem CID145288200
Molecular FormulaC25H28N8O5
Molecular Weight520.55 g/mol
Exact Mass520.22
IUPAC NameN-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide
SMILESCOc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3N=C(N)NC32C1O
InChIInChI=1S/C25H28N8O5/c1-38-16-7-6-12-4-2-3-5-13(12)19(16)22(37)28-15-11-33-24(27)29-14(10-32-17(34)8-9-18(32)35)20-25(33,21(15)36)31-23(26)30-20/h2-7,14-15,20-21,36H,8-11H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31)/t14-,15?,20?,21?,25?/m0/s1
InChIKeyZXCSKYXRETZAGI-RTXUGSAMSA-N
XLogP-1.55
TPSA187.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide?
The IUPAC name of N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide (CID 145288200) is N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide is COc1ccc2ccccc2c1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)C3N=C(N)NC32C1O.
What is the InChIKey of N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide?
The InChIKey is ZXCSKYXRETZAGI-RTXUGSAMSA-N. The full InChI is InChI=1S/C25H28N8O5/c1-38-16-7-6-12-4-2-3-5-13(12)19(16)22(37)28-15-11-33-24(27)29-14(10-32-17(34)8-9-18(32)35)20-25(33,21(15)36)31-23(26)30-20/h2-7,14-15,20-21,36H,8-11H2,1H3,(H2,27,29)(H,28,37)(H3,26,30,31)/t14-,15?,20?,21?,25?/m0/s1.
What are the key properties of N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide?
N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide has a molecular weight of 520.55 g/mol, XLogP of -1.55, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-2-methoxynaphthalene-1-carboxamide is sourced from PubChem (CID 145288200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).