(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

C26H32ClN5O4 — CID 11642049

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
SMILESC[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1
InChIInChI=1S/C26H32ClN5O4/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/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/t15-,16+,22-/m0/s1
InChIKeyBQBAVNBXWBYXIF-DMPWYTOCSA-N
MW514.03 g/mol
LogP3.42
Rot. Bonds4

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

(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 (PubChem CID 11642049) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 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.

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
PubChem CID11642049
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
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
SMILESC[C@@H]1CN(C(=O)CN2CC(C)(C)OC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)C[C@H](C)O1
InChIInChI=1S/C26H32ClN5O4/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/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/t15-,16+,22-/m0/s1
InChIKeyBQBAVNBXWBYXIF-DMPWYTOCSA-N
XLogP3.42
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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?
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 (CID 11642049) 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.
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?
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 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.
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?
The InChIKey is BQBAVNBXWBYXIF-DMPWYTOCSA-N. The full InChI is InChI=1S/C26H32ClN5O4/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/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/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?
(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 has a molecular weight of 514.03 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11642049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).