(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide

C25H31ClN6O3 — CID 11540578

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)NC2CCNCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H31ClN6O3/c1-25(2)14-32(12-22(33)29-16-3-6-27-7-4-16)21(13-35-25)24(34)31-19-10-15(26)9-18-17-5-8-28-11-20(17)30-23(18)19/h5,8-11,16,21,27,30H,3-4,6-7,12-14H2,1-2H3,(H,29,33)(H,31,34)/t21-/m0/s1
InChIKeyJQLQLGAJYLEICO-NRFANRHFSA-N
MW499.02 g/mol
LogP2.66
Rot. Bonds5

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide (PubChem CID 11540578) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide
PubChem CID11540578
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)NC2CCNCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
InChIInChI=1S/C25H31ClN6O3/c1-25(2)14-32(12-22(33)29-16-3-6-27-7-4-16)21(13-35-25)24(34)31-19-10-15(26)9-18-17-5-8-28-11-20(17)30-23(18)19/h5,8-11,16,21,27,30H,3-4,6-7,12-14H2,1-2H3,(H,29,33)(H,31,34)/t21-/m0/s1
InChIKeyJQLQLGAJYLEICO-NRFANRHFSA-N
XLogP2.66
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-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)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide (CID 11540578) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide is CC1(C)CN(CC(=O)NC2CCNCC2)[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)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide?
The InChIKey is JQLQLGAJYLEICO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-25(2)14-32(12-22(33)29-16-3-6-27-7-4-16)21(13-35-25)24(34)31-19-10-15(26)9-18-17-5-8-28-11-20(17)30-23(18)19/h5,8-11,16,21,27,30H,3-4,6-7,12-14H2,1-2H3,(H,29,33)(H,31,34)/t21-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 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)-6,6-dimethyl-4-[2-oxo-2-(piperidin-4-ylamino)ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 11540578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).