9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C24H23N7O6S — CID 90077664

IUPAC9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@@H](N=O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)CC1
InChIInChI=1S/C24H23N7O6S/c1-13(29-35)23(33)30-9-7-15(8-10-30)31-21-16(22(32)28-24(31)34)12-25-18-5-4-17(27-20(18)21)14-3-6-19(26-11-14)38(2,36)37/h3-6,11-13,15H,7-10H2,1-2H3,(H,28,32,34)/t13-/m1/s1
InChIKeyUJFJFCNLUUSEHK-CYBMUJFWSA-N
MW537.56 g/mol
LogP1.42
Rot. Bonds5

About 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077664) has the molecular formula C24H23N7O6S and a molecular weight of 537.56 g/mol. Its IUPAC name is 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077664
Molecular FormulaC24H23N7O6S
Molecular Weight537.56 g/mol
Exact Mass537.14
IUPAC Name9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESC[C@@H](N=O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)CC1
InChIInChI=1S/C24H23N7O6S/c1-13(29-35)23(33)30-9-7-15(8-10-30)31-21-16(22(32)28-24(31)34)12-25-18-5-4-17(27-20(18)21)14-3-6-19(26-11-14)38(2,36)37/h3-6,11-13,15H,7-10H2,1-2H3,(H,28,32,34)/t13-/m1/s1
InChIKeyUJFJFCNLUUSEHK-CYBMUJFWSA-N
XLogP1.42
TPSA177.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077664) is 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is C[C@@H](N=O)C(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)CC1.
What is the InChIKey of 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is UJFJFCNLUUSEHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23N7O6S/c1-13(29-35)23(33)30-9-7-15(8-10-30)31-21-16(22(32)28-24(31)34)12-25-18-5-4-17(27-20(18)21)14-3-6-19(26-11-14)38(2,36)37/h3-6,11-13,15H,7-10H2,1-2H3,(H,28,32,34)/t13-/m1/s1.
What are the key properties of 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 537.56 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylsulfonyl-3-pyridinyl)-1-[1-[(2R)-2-nitrosopropanoyl]piperidin-4-yl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).