(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C25H26N4O4S — CID 11867604

IUPAC(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CC[C@H]4NC(=O)N(Cc5ccccc5)C(=O)[C@H]43)cccc12
InChIInChI=1S/C25H26N4O4S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)34(32,33)29-15-14-20-23(29)24(30)28(25(31)26-20)16-17-8-4-3-5-9-17/h3-13,20,23H,14-16H2,1-2H3,(H,26,31)/t20-,23+/m1/s1
InChIKeyNMTJMQQPOBMJMY-OFNKIYASSA-N
MW478.57 g/mol
LogP2.79
Rot. Bonds5

About (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11867604) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11867604
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CC[C@H]4NC(=O)N(Cc5ccccc5)C(=O)[C@H]43)cccc12
InChIInChI=1S/C25H26N4O4S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)34(32,33)29-15-14-20-23(29)24(30)28(25(31)26-20)16-17-8-4-3-5-9-17/h3-13,20,23H,14-16H2,1-2H3,(H,26,31)/t20-,23+/m1/s1
InChIKeyNMTJMQQPOBMJMY-OFNKIYASSA-N
XLogP2.79
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163121375
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937
5-[[4,7-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyl]-1,4,7-triazonan-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 15025915
5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 3720844
(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163169997
(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163128512
5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 163120793
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
N,N-dimethyl-5-[4-(1-phenylethyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3845177
1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
CID 134350604

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11867604) is (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CN(C)c1cccc2c(S(=O)(=O)N3CC[C@H]4NC(=O)N(Cc5ccccc5)C(=O)[C@H]43)cccc12.
What is the InChIKey of (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NMTJMQQPOBMJMY-OFNKIYASSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-27(2)21-12-6-11-19-18(21)10-7-13-22(19)34(32,33)29-15-14-20-23(29)24(30)28(25(31)26-20)16-17-8-4-3-5-9-17/h3-13,20,23H,14-16H2,1-2H3,(H,26,31)/t20-,23+/m1/s1.
What are the key properties of (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 478.57 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11867604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).