azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

C23H39N5O2 — CID 45165071

IUPACazepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C23H39N5O2/c1-23(2,28-12-14-30-15-13-28)17-24-18-8-9-20-19(16-18)21(25-26(20)3)22(29)27-10-6-4-5-7-11-27/h18,24H,4-17H2,1-3H3
InChIKeyKQQWFCHIGZEYFZ-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.99
Rot. Bonds5

About azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45165071) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45165071
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Nameazepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C23H39N5O2/c1-23(2,28-12-14-30-15-13-28)17-24-18-8-9-20-19(16-18)21(25-26(20)3)22(29)27-10-6-4-5-7-11-27/h18,24H,4-17H2,1-3H3
InChIKeyKQQWFCHIGZEYFZ-UHFFFAOYSA-N
XLogP1.99
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45165071) is azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is Cn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCC(C)(C)N1CCOCC1)C2.
What is the InChIKey of azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is KQQWFCHIGZEYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-23(2,28-12-14-30-15-13-28)17-24-18-8-9-20-19(16-18)21(25-26(20)3)22(29)27-10-6-4-5-7-11-27/h18,24H,4-17H2,1-3H3.
What are the key properties of azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 417.60 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-methyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45165071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).