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

C25H30ClN5O4 — CID 11569590

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC[C@@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H30ClN5O4/c1-25(2)14-31(12-22(33)30-7-3-4-16(32)11-30)21(13-35-25)24(34)29-19-9-15(26)8-18-17-5-6-27-10-20(17)28-23(18)19/h5-6,8-10,16,21,28,32H,3-4,7,11-14H2,1-2H3,(H,29,34)/t16-,21+/m1/s1
InChIKeyVJNNAEAFICOLGD-IERDGZPVSA-N
MW500.00 g/mol
LogP2.77
Rot. Bonds4

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

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11569590) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-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-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11569590
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCC[C@@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H30ClN5O4/c1-25(2)14-31(12-22(33)30-7-3-4-16(32)11-30)21(13-35-25)24(34)29-19-9-15(26)8-18-17-5-6-27-10-20(17)28-23(18)19/h5-6,8-10,16,21,28,32H,3-4,7,11-14H2,1-2H3,(H,29,34)/t16-,21+/m1/s1
InChIKeyVJNNAEAFICOLGD-IERDGZPVSA-N
XLogP2.77
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-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-[(3R)-3-hydroxypiperidin-1-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-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 11569590) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-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-[(3R)-3-hydroxypiperidin-1-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-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC[C@@H](O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is VJNNAEAFICOLGD-IERDGZPVSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-25(2)14-31(12-22(33)30-7-3-4-16(32)11-30)21(13-35-25)24(34)29-19-9-15(26)8-18-17-5-6-27-10-20(17)28-23(18)19/h5-6,8-10,16,21,28,32H,3-4,7,11-14H2,1-2H3,(H,29,34)/t16-,21+/m1/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 500.00 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 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-[(3R)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11569590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).