(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine

C22H21ClN6O2S — CID 129075302

IUPAC(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine
SMILESC[C@]1(C2CC2)C(N)=N[C@@]2(Cc3cnc(Nc4nccc5cc(Cl)cnc45)cc32)CS1(=O)=O
InChIInChI=1S/C22H21ClN6O2S/c1-21(14-2-3-14)20(24)29-22(11-32(21,30)31)8-13-9-26-17(7-16(13)22)28-19-18-12(4-5-25-19)6-15(23)10-27-18/h4-7,9-10,14H,2-3,8,11H2,1H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
InChIKeyKDCFWSDQHKSTSN-VXKWHMMOSA-N
MW468.97 g/mol
LogP3.13
Rot. Bonds3

About (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine

(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine (PubChem CID 129075302) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine.

Molecular Properties

Compound Name(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine
PubChem CID129075302
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC Name(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine
SMILESC[C@]1(C2CC2)C(N)=N[C@@]2(Cc3cnc(Nc4nccc5cc(Cl)cnc45)cc32)CS1(=O)=O
InChIInChI=1S/C22H21ClN6O2S/c1-21(14-2-3-14)20(24)29-22(11-32(21,30)31)8-13-9-26-17(7-16(13)22)28-19-18-12(4-5-25-19)6-15(23)10-27-18/h4-7,9-10,14H,2-3,8,11H2,1H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1
InChIKeyKDCFWSDQHKSTSN-VXKWHMMOSA-N
XLogP3.13
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine?
The IUPAC name of (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine (CID 129075302) is (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine.
What is the SMILES notation for (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine?
The canonical SMILES for (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine is C[C@]1(C2CC2)C(N)=N[C@@]2(Cc3cnc(Nc4nccc5cc(Cl)cnc45)cc32)CS1(=O)=O.
What is the InChIKey of (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine?
The InChIKey is KDCFWSDQHKSTSN-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c1-21(14-2-3-14)20(24)29-22(11-32(21,30)31)8-13-9-26-17(7-16(13)22)28-19-18-12(4-5-25-19)6-15(23)10-27-18/h4-7,9-10,14H,2-3,8,11H2,1H3,(H2,24,29)(H,25,26,28)/t21-,22-/m0/s1.
What are the key properties of (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine?
(3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine has a molecular weight of 468.97 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-N'-(3-chloro-1,7-naphthyridin-8-yl)-6-cyclopropyl-6-methyl-1,1-dioxospiro[2H-1,4-thiazine-3,7'-3-azabicyclo[4.2.0]octa-1,3,5-triene]-4',5-diamine is sourced from PubChem (CID 129075302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).