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

C24H41N5O2 — CID 51632902

IUPACazepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C24H41N5O2/c1-4-29-21-10-9-19(25-18-24(2,3)28-13-15-31-16-14-28)17-20(21)22(26-29)23(30)27-11-7-5-6-8-12-27/h19,25H,4-18H2,1-3H3/t19-/m0/s1
InChIKeyTYLODKFIMDBUAH-IBGZPJMESA-N
MW431.63 g/mol
LogP2.48
Rot. Bonds6

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

azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 51632902) has the molecular formula C24H41N5O2 and a molecular weight of 431.63 g/mol. Its IUPAC name is azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID51632902
Molecular FormulaC24H41N5O2
Molecular Weight431.63 g/mol
Exact Mass431.33
IUPAC Nameazepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2
InChIInChI=1S/C24H41N5O2/c1-4-29-21-10-9-19(25-18-24(2,3)28-13-15-31-16-14-28)17-20(21)22(26-29)23(30)27-11-7-5-6-8-12-27/h19,25H,4-18H2,1-3H3/t19-/m0/s1
InChIKeyTYLODKFIMDBUAH-IBGZPJMESA-N
XLogP2.48
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(5S)-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51631234
[(5R)-1-ethyl-5-(2-piperidin-1-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 29124255
azepan-1-yl-[(5R)-5-(cyclopentylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26228789
[5-(cyclooctylamino)-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45165260
[1-ethyl-5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45163645
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[(5R)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26223478
[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164738
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 51632902) is azepan-1-yl-[(5S)-1-ethyl-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-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2.
What is the InChIKey of azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is TYLODKFIMDBUAH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H41N5O2/c1-4-29-21-10-9-19(25-18-24(2,3)28-13-15-31-16-14-28)17-20(21)22(26-29)23(30)27-11-7-5-6-8-12-27/h19,25H,4-18H2,1-3H3/t19-/m0/s1.
What are the key properties of azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 431.63 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(5S)-1-ethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 51632902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).