(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide

C24H27ClFN5O4 — CID 11706074

IUPAC(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCOCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)CO1
InChIInChI=1S/C24H27ClFN5O4/c1-24(2)13-31(11-20(32)30-3-5-34-6-4-30)19(12-35-24)23(33)29-17-8-14(25)7-15-21-16(26)9-27-10-18(21)28-22(15)17/h7-10,19,28H,3-6,11-13H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyNNMMKXUEELWASM-IBGZPJMESA-N
MW503.96 g/mol
LogP2.79
Rot. Bonds4

About (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide

(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide (PubChem CID 11706074) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 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-morpholin-4-yl-2-oxoethyl)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-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide
PubChem CID11706074
Molecular FormulaC24H27ClFN5O4
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide
SMILESCC1(C)CN(CC(=O)N2CCOCC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)CO1
InChIInChI=1S/C24H27ClFN5O4/c1-24(2)13-31(11-20(32)30-3-5-34-6-4-30)19(12-35-24)23(33)29-17-8-14(25)7-15-21-16(26)9-27-10-18(21)28-22(15)17/h7-10,19,28H,3-6,11-13H2,1-2H3,(H,29,33)/t19-/m0/s1
InChIKeyNNMMKXUEELWASM-IBGZPJMESA-N
XLogP2.79
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)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-morpholin-4-yl-2-oxoethyl)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-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide (CID 11706074) is (3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)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-morpholin-4-yl-2-oxoethyl)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-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCOCC2)[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-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide?
The InChIKey is NNMMKXUEELWASM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-24(2)13-31(11-20(32)30-3-5-34-6-4-30)19(12-35-24)23(33)29-17-8-14(25)7-15-21-16(26)9-27-10-18(21)28-22(15)17/h7-10,19,28H,3-6,11-13H2,1-2H3,(H,29,33)/t19-/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-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide?
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 2.79, 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-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide is sourced from PubChem (CID 11706074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).