(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate

C33H42ClN5O8S — CID 86630362

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate
SMILESC[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C26H32ClN5O4.C7H8O3S.H2O/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-6-2-4-7(5-3-6)11(8,9)10;/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);2-5H,1H3,(H,8,9,10);1H2/t15-,16+,22-;;/m0../s1
InChIKeyXUXGOWQOVIPCJL-OSZMYQJASA-N
MW704.25 g/mol
LogP3.84
Rot. Bonds5

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate (PubChem CID 86630362) has the molecular formula C33H42ClN5O8S and a molecular weight of 704.25 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate
PubChem CID86630362
Molecular FormulaC33H42ClN5O8S
Molecular Weight704.25 g/mol
Exact Mass703.24
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate
SMILESC[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C26H32ClN5O4.C7H8O3S.H2O/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-6-2-4-7(5-3-6)11(8,9)10;/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);2-5H,1H3,(H,8,9,10);1H2/t15-,16+,22-;;/m0../s1
InChIKeyXUXGOWQOVIPCJL-OSZMYQJASA-N
XLogP3.84
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.25
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate (CID 86630362) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate is C[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1.Cc1ccc(S(=O)(=O)O)cc1.O.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate?
The InChIKey is XUXGOWQOVIPCJL-OSZMYQJASA-N. The full InChI is InChI=1S/C26H32ClN5O4.C7H8O3S.H2O/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-6-2-4-7(5-3-6)11(8,9)10;/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);2-5H,1H3,(H,8,9,10);1H2/t15-,16+,22-;;/m0../s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate has a molecular weight of 704.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 86630362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).