6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C33H35N5O2S2 — CID 121394221

IUPAC6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCc1ccc(C(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)[C@@H]2CCCN2C)nc1
InChIInChI=1S/C33H35N5O2S2/c1-21-8-10-25(34-20-21)32(27-6-4-12-37(27)2)35-22-9-11-28-30(17-22)41-29-7-3-5-24(33(29)42-28)26-18-23(19-31(39)36-26)38-13-15-40-16-14-38/h3,5,7-11,17-20,27,32,35H,4,6,12-16H2,1-2H3,(H,36,39)/t27-,32?/m0/s1
InChIKeyKZXRXNXOYDDGBL-BSXJZHEVSA-N
MW597.81 g/mol
LogP6.45
Rot. Bonds6

About 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394221) has the molecular formula C33H35N5O2S2 and a molecular weight of 597.81 g/mol. Its IUPAC name is 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394221
Molecular FormulaC33H35N5O2S2
Molecular Weight597.81 g/mol
Exact Mass597.22
IUPAC Name6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCc1ccc(C(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)[C@@H]2CCCN2C)nc1
InChIInChI=1S/C33H35N5O2S2/c1-21-8-10-25(34-20-21)32(27-6-4-12-37(27)2)35-22-9-11-28-30(17-22)41-29-7-3-5-24(33(29)42-28)26-18-23(19-31(39)36-26)38-13-15-40-16-14-38/h3,5,7-11,17-20,27,32,35H,4,6,12-16H2,1-2H3,(H,36,39)/t27-,32?/m0/s1
InChIKeyKZXRXNXOYDDGBL-BSXJZHEVSA-N
XLogP6.45
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394221) is 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is Cc1ccc(C(Nc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)[C@@H]2CCCN2C)nc1.
What is the InChIKey of 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is KZXRXNXOYDDGBL-BSXJZHEVSA-N. The full InChI is InChI=1S/C33H35N5O2S2/c1-21-8-10-25(34-20-21)32(27-6-4-12-37(27)2)35-22-9-11-28-30(17-22)41-29-7-3-5-24(33(29)42-28)26-18-23(19-31(39)36-26)38-13-15-40-16-14-38/h3,5,7-11,17-20,27,32,35H,4,6,12-16H2,1-2H3,(H,36,39)/t27-,32?/m0/s1.
What are the key properties of 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 597.81 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[(5-methyl-2-pyridinyl)-[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).