(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

C25H29ClFN5O3 — CID 11569626

IUPAC(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
SMILESCC1(C)CN(CC(=O)N2CCCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)CO1
InChIInChI=1S/C25H29ClFN5O3/c1-25(2)14-32(12-21(33)31-6-4-3-5-7-31)20(13-35-25)24(34)30-18-9-15(26)8-16-22-17(27)10-28-11-19(22)29-23(16)18/h8-11,20,29H,3-7,12-14H2,1-2H3,(H,30,34)/t20-/m0/s1
InChIKeyNLYKZURHMNBPKS-FQEVSTJZSA-N
MW501.99 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 11569626) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11569626
Molecular FormulaC25H29ClFN5O3
Molecular Weight501.99 g/mol
Exact Mass501.19
IUPAC Name(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
SMILESCC1(C)CN(CC(=O)N2CCCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)CO1
InChIInChI=1S/C25H29ClFN5O3/c1-25(2)14-32(12-21(33)31-6-4-3-5-7-31)20(13-35-25)24(34)30-18-9-15(26)8-16-22-17(27)10-28-11-19(22)29-23(16)18/h8-11,20,29H,3-7,12-14H2,1-2H3,(H,30,34)/t20-/m0/s1
InChIKeyNLYKZURHMNBPKS-FQEVSTJZSA-N
XLogP3.94
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN(CC(=O)N2CCCCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)CO1.
What is the InChIKey of (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?
The InChIKey is NLYKZURHMNBPKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-25(2)14-32(12-21(33)31-6-4-3-5-7-31)20(13-35-25)24(34)30-18-9-15(26)8-16-22-17(27)10-28-11-19(22)29-23(16)18/h8-11,20,29H,3-7,12-14H2,1-2H3,(H,30,34)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.99 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).