(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C26H33Cl2N5OS — CID 164743715

About (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164743715) has the molecular formula C26H33Cl2N5OS and a molecular weight of 534.56 g/mol. Its IUPAC name is (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 164743715
• Molecular Formula: C26H33Cl2N5OS
• Molecular Weight: 534.56 g/mol
• Exact Mass: 533.18
• IUPAC Name: (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: Cc1cc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cc(CN(C)C)nc2c1Sc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H33Cl2N5OS/c1-16-12-21(32-10-8-26(9-11-32)15-34-17(2)24(26)29)33-14-18(13-31(3)4)30-25(33)23(16)35-20-7-5-6-19(27)22(20)28/h5-7,12,14,17,24H,8-11,13,15,29H2,1-4H3/t17-,24+/m0/s1
• InChIKey: MQOWQIOLLVOASW-BXKMTCNYSA-N
• XLogP: 5.49
• TPSA: 59.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164743715) is (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1cc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cc(CN(C)C)nc2c1Sc1cccc(Cl)c1Cl.

What is the InChIKey of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is MQOWQIOLLVOASW-BXKMTCNYSA-N. The full InChI is InChI=1S/C26H33Cl2N5OS/c1-16-12-21(32-10-8-26(9-11-32)15-34-17(2)24(26)29)33-14-18(13-31(3)4)30-25(33)23(16)35-20-7-5-6-19(27)22(20)28/h5-7,12,14,17,24H,8-11,13,15,29H2,1-4H3/t17-,24+/m0/s1.

What are the key properties of (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 534.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-2-[(dimethylamino)methyl]-7-methylimidazo[1,2-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164743715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).