N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C24H28ClN5O5S — CID 72630383

IUPACN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCS(=O)(=O)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C24H28ClN5O5S/c1-24(2)14-30(12-21(31)29-5-7-36(33,34)8-6-29)20(13-35-24)23(32)28-18-10-15(25)9-17-16-3-4-26-11-19(16)27-22(17)18/h3-4,9-11,20,27H,5-8,12-14H2,1-2H3,(H,28,32)
InChIKeyCZFMTNNYMIJEMK-UHFFFAOYSA-N
MW534.04 g/mol
LogP2.04
Rot. Bonds4

About N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 72630383) has the molecular formula C24H28ClN5O5S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID72630383
Molecular FormulaC24H28ClN5O5S
Molecular Weight534.04 g/mol
Exact Mass533.15
IUPAC NameN-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCS(=O)(=O)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C24H28ClN5O5S/c1-24(2)14-30(12-21(31)29-5-7-36(33,34)8-6-29)20(13-35-24)23(32)28-18-10-15(25)9-17-16-3-4-26-11-19(16)27-22(17)18/h3-4,9-11,20,27H,5-8,12-14H2,1-2H3,(H,28,32)
InChIKeyCZFMTNNYMIJEMK-UHFFFAOYSA-N
XLogP2.04
TPSA124.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide with MolForge

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Related Compounds

Mln0415
CID 86630595
Mln-0415
CID 11642049
(3R)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 172444064
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]morpholine-3-carboxamide
CID 11226006
(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
CID 11248543
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2S)-2-[(2-methylpyridine-3-carbonyl)amino]propyl]morpholine-3-carboxamide
CID 11489756
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine-3-carboxamide
CID 11519649
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11526467
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide
CID 11569626
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11649104
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 11649299
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide
CID 11706074

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 72630383) is N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCS(=O)(=O)CC2)C(C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is CZFMTNNYMIJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5S/c1-24(2)14-30(12-21(31)29-5-7-36(33,34)8-6-29)20(13-35-24)23(32)28-18-10-15(25)9-17-16-3-4-26-11-19(16)27-22(17)18/h3-4,9-11,20,27H,5-8,12-14H2,1-2H3,(H,28,32).
What are the key properties of N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 534.04 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 72630383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).