(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide

C23H22ClN5O2 — CID 68915702

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide
SMILESCc1cccc(CN2CCOC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)n1
InChIInChI=1S/C23H22ClN5O2/c1-14-3-2-4-16(26-14)12-29-7-8-31-13-21(29)23(30)28-19-10-15(24)9-18-17-5-6-25-11-20(17)27-22(18)19/h2-6,9-11,21,27H,7-8,12-13H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyIAVOXIUTNNQVDO-NRFANRHFSA-N
MW435.92 g/mol
LogP3.91
Rot. Bonds4

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide (PubChem CID 68915702) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide
PubChem CID68915702
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide
SMILESCc1cccc(CN2CCOC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)n1
InChIInChI=1S/C23H22ClN5O2/c1-14-3-2-4-16(26-14)12-29-7-8-31-13-21(29)23(30)28-19-10-15(24)9-18-17-5-6-25-11-20(17)27-22(18)19/h2-6,9-11,21,27H,7-8,12-13H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyIAVOXIUTNNQVDO-NRFANRHFSA-N
XLogP3.91
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide (CID 68915702) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide is Cc1cccc(CN2CCOC[C@H]2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)n1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide?
The InChIKey is IAVOXIUTNNQVDO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-3-2-4-16(26-14)12-29-7-8-31-13-21(29)23(30)28-19-10-15(24)9-18-17-5-6-25-11-20(17)27-22(18)19/h2-6,9-11,21,27H,7-8,12-13H2,1H3,(H,28,30)/t21-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 3.91, 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-9H-pyrido[3,4-b]indol-8-yl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine-3-carboxamide is sourced from PubChem (CID 68915702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).