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

C21H26ClN5O2 — CID 67165200

IUPAC(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESC[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C21H26ClN5O2/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28)/t12-,18-/m0/s1
InChIKeyTUBAMTLKNXGLDC-SGTLLEGYSA-N
MW415.93 g/mol
LogP3.13
Rot. Bonds4

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

(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 67165200) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
PubChem CID67165200
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESC[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12
InChIInChI=1S/C21H26ClN5O2/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28)/t12-,18-/m0/s1
InChIKeyTUBAMTLKNXGLDC-SGTLLEGYSA-N
XLogP3.13
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (CID 67165200) is (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is C[C@H](N)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cnccc12.
What is the InChIKey of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is TUBAMTLKNXGLDC-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-12(23)9-27-11-21(2,3)29-10-18(27)20(28)26-16-7-13(22)6-15-14-4-5-24-8-17(14)25-19(15)16/h4-8,12,18,25H,9-11,23H2,1-3H3,(H,26,28)/t12-,18-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
(3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-aminopropyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 67165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).