1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C21H29N5O — CID 50978554

IUPAC1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCc1cnccc1N1CCCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C21H29N5O/c1-16-15-22-10-9-20(16)25-11-4-12-26(14-13-25)21(27)8-7-19-17-5-2-3-6-18(17)23-24-19/h9-10,15H,2-8,11-14H2,1H3,(H,23,24)
InChIKeyLJGHAPMXYNQHKY-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 50978554) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID50978554
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCc1cnccc1N1CCCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C21H29N5O/c1-16-15-22-10-9-20(16)25-11-4-12-26(14-13-25)21(27)8-7-19-17-5-2-3-6-18(17)23-24-19/h9-10,15H,2-8,11-14H2,1H3,(H,23,24)
InChIKeyLJGHAPMXYNQHKY-UHFFFAOYSA-N
XLogP2.66
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166339713
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 154887424
1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 166623506
3-[(2S)-2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 124680237
3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91782530
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 74249754
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154911934

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 50978554) is 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is Cc1cnccc1N1CCCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1.
What is the InChIKey of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is LJGHAPMXYNQHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-15-22-10-9-20(16)25-11-4-12-26(14-13-25)21(27)8-7-19-17-5-2-3-6-18(17)23-24-19/h9-10,15H,2-8,11-14H2,1H3,(H,23,24).
What are the key properties of 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 367.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 50978554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).