8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one

C26H33N5O4S — CID 122181550

IUPAC8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIInChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyZIRMKCLZUOCUSC-DHIUTWEWSA-N
MW511.65 g/mol
LogP2.59
Rot. Bonds6

About 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one

8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (PubChem CID 122181550) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
PubChem CID122181550
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one
SMILESCc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIInChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1
InChIKeyZIRMKCLZUOCUSC-DHIUTWEWSA-N
XLogP2.59
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The IUPAC name of 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (CID 122181550) is 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one.
What is the SMILES notation for 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The canonical SMILES for 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1.
What is the InChIKey of 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
The InChIKey is ZIRMKCLZUOCUSC-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-16-9-19(12-28-11-16)21-13-29-25(24-20(21)10-17(2)26(32)31-24)30-22-3-6-27-14-23(22)35-15-18-4-7-36(33,34)8-5-18/h9-13,18,22-23,27H,3-8,14-15H2,1-2H3,(H,29,30)(H,31,32)/t22-,23-/m1/s1.
What are the key properties of 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one?
8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one has a molecular weight of 511.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 122181550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).