(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C27H29ClN6OS — CID 166465094

IUPAC(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(Cc6ccccc6)cc5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C27H29ClN6OS/c1-18-26(29)27(17-35-18)9-11-33(12-10-27)23-13-31-24(14-30-23)36-22-8-7-21-20(25(22)28)16-34(32-21)15-19-5-3-2-4-6-19/h2-8,13-14,16,18,26H,9-12,15,17,29H2,1H3/t18-,26+/m0/s1
InChIKeyMPYQUIPDJONDSJ-HFJWLAOPSA-N
MW521.09 g/mol
LogP5.01
Rot. Bonds5

About (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166465094) has the molecular formula C27H29ClN6OS and a molecular weight of 521.09 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID166465094
Molecular FormulaC27H29ClN6OS
Molecular Weight521.09 g/mol
Exact Mass520.18
IUPAC Name(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(Cc6ccccc6)cc5c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C27H29ClN6OS/c1-18-26(29)27(17-35-18)9-11-33(12-10-27)23-13-31-24(14-30-23)36-22-8-7-21-20(25(22)28)16-34(32-21)15-19-5-3-2-4-6-19/h2-8,13-14,16,18,26H,9-12,15,17,29H2,1H3/t18-,26+/m0/s1
InChIKeyMPYQUIPDJONDSJ-HFJWLAOPSA-N
XLogP5.01
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.09
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-8-{7-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313134
US11827644, Example 41
CID 159436414
US11827644, Example 6
CID 159742132
US11827644, Example 44
CID 163472748
US11827644, Example 32
CID 163571616
US11827644, Example 29
CID 163717781
US11827644, Example 23
CID 164035821
US11827644, Example 26
CID 164167630
US11827644, Example 42
CID 164745696
US11827644, Example 5
CID 164745726
US11827644, Example 40
CID 164745729
US11827644, Example 8
CID 164745739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166465094) is (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5nn(Cc6ccccc6)cc5c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is MPYQUIPDJONDSJ-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H29ClN6OS/c1-18-26(29)27(17-35-18)9-11-33(12-10-27)23-13-31-24(14-30-23)36-22-8-7-21-20(25(22)28)16-34(32-21)15-19-5-3-2-4-6-19/h2-8,13-14,16,18,26H,9-12,15,17,29H2,1H3/t18-,26+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 521.09 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166465094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).