1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one

C23H24N8OS — CID 160915602

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1
InChIInChI=1S/C23H24N8OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30)/t15-,16-/m0/s1
InChIKeyVRGGVZQSGRMWRR-HOTGVXAUSA-N
MW460.57 g/mol
LogP3.13
Rot. Bonds7

About 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (PubChem CID 160915602) has the molecular formula C23H24N8OS and a molecular weight of 460.57 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
PubChem CID160915602
Molecular FormulaC23H24N8OS
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1
InChIInChI=1S/C23H24N8OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30)/t15-,16-/m0/s1
InChIKeyVRGGVZQSGRMWRR-HOTGVXAUSA-N
XLogP3.13
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one (CID 160915602) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccc(-c5nn[nH]n5)cc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
The InChIKey is VRGGVZQSGRMWRR-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24N8OS/c1-33-20-13-25-21(26-14-20)10-16-3-2-15(8-16)9-18-4-5-19(12-24-18)31-7-6-17(11-22(31)32)23-27-29-30-28-23/h4-7,11-16H,2-3,8-10H2,1H3,(H,27,28,29,30)/t15-,16-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one has a molecular weight of 460.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]-4-(2H-tetrazol-5-yl)pyridin-2-one is sourced from PubChem (CID 160915602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).