N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

C18H28Cl2N4O2 — CID 119842000

IUPACN-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(N2CCOCC2)cn1)C1CC2CCCCC2N1
InChIInChI=1S/C18H26N4O2.2ClH/c23-18(16-11-13-3-1-2-4-15(13)20-16)21-17-6-5-14(12-19-17)22-7-9-24-10-8-22;;/h5-6,12-13,15-16,20H,1-4,7-11H2,(H,19,21,23);2*1H
InChIKeyVMESKTNNGJIMJV-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.62
Rot. Bonds3

About N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride

N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (PubChem CID 119842000) has the molecular formula C18H28Cl2N4O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
PubChem CID119842000
Molecular FormulaC18H28Cl2N4O2
Molecular Weight403.35 g/mol
Exact Mass402.16
IUPAC NameN-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(N2CCOCC2)cn1)C1CC2CCCCC2N1
InChIInChI=1S/C18H26N4O2.2ClH/c23-18(16-11-13-3-1-2-4-15(13)20-16)21-17-6-5-14(12-19-17)22-7-9-24-10-8-22;;/h5-6,12-13,15-16,20H,1-4,7-11H2,(H,19,21,23);2*1H
InChIKeyVMESKTNNGJIMJV-UHFFFAOYSA-N
XLogP2.62
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride (CID 119842000) is N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(N2CCOCC2)cn1)C1CC2CCCCC2N1.
What is the InChIKey of N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
The InChIKey is VMESKTNNGJIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.2ClH/c23-18(16-11-13-3-1-2-4-15(13)20-16)21-17-6-5-14(12-19-17)22-7-9-24-10-8-22;;/h5-6,12-13,15-16,20H,1-4,7-11H2,(H,19,21,23);2*1H.
What are the key properties of N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride?
N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride has a molecular weight of 403.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-morpholin-4-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119842000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).