1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one

C37H51N9O2 — CID 160870700

IUPAC1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one
SMILESCC(=O)CN1CCN2CCN(CC2)Cc2cccc(n2)C1.CC(=O)c1cccc(CN2CCN3CCN(CC3)Cc3cccc(n3)C2)n1
InChIInChI=1S/C21H27N5O.C16H24N4O/c1-17(27)21-7-3-6-20(23-21)16-26-13-10-24-8-11-25(12-9-24)14-18-4-2-5-19(15-26)22-18;1-14(21)11-20-10-7-18-5-8-19(9-6-18)12-15-3-2-4-16(13-20)17-15/h2-7H,8-16H2,1H3;2-4H,5-13H2,1H3
InChIKeySLSHPRTXYKEWBR-UHFFFAOYSA-N
MW653.88 g/mol
LogP2.42
Rot. Bonds5

About 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one

1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one (PubChem CID 160870700) has the molecular formula C37H51N9O2 and a molecular weight of 653.88 g/mol. Its IUPAC name is 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one.

Molecular Properties

Compound Name1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one
PubChem CID160870700
Molecular FormulaC37H51N9O2
Molecular Weight653.88 g/mol
Exact Mass653.42
IUPAC Name1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one
SMILESCC(=O)CN1CCN2CCN(CC2)Cc2cccc(n2)C1.CC(=O)c1cccc(CN2CCN3CCN(CC3)Cc3cccc(n3)C2)n1
InChIInChI=1S/C21H27N5O.C16H24N4O/c1-17(27)21-7-3-6-20(23-21)16-26-13-10-24-8-11-25(12-9-24)14-18-4-2-5-19(15-26)22-18;1-14(21)11-20-10-7-18-5-8-19(9-6-18)12-15-3-2-4-16(13-20)17-15/h2-7H,8-16H2,1H3;2-4H,5-13H2,1H3
InChIKeySLSHPRTXYKEWBR-UHFFFAOYSA-N
XLogP2.42
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one with MolForge

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Related Compounds

6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 153484978
1-[6,9-bis[[6-acetyl-4-[2-(4-but-3-ynoxyphenyl)ethynyl]-2-pyridinyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]propan-2-one;(diiodo-λ3-iodanyl)-[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 158044454
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
CID 46241613
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
ethane;1-[6-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]propan-1-one
CID 176942108
1-[6-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-2-methylpropan-1-one
CID 163369559
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one?
The IUPAC name of 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one (CID 160870700) is 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one.
What is the SMILES notation for 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one?
The canonical SMILES for 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one is CC(=O)CN1CCN2CCN(CC2)Cc2cccc(n2)C1.CC(=O)c1cccc(CN2CCN3CCN(CC3)Cc3cccc(n3)C2)n1.
What is the InChIKey of 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one?
The InChIKey is SLSHPRTXYKEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.C16H24N4O/c1-17(27)21-7-3-6-20(23-21)16-26-13-10-24-8-11-25(12-9-24)14-18-4-2-5-19(15-26)22-18;1-14(21)11-20-10-7-18-5-8-19(9-6-18)12-15-3-2-4-16(13-20)17-15/h2-7H,8-16H2,1H3;2-4H,5-13H2,1H3.
What are the key properties of 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one?
1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one has a molecular weight of 653.88 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-ylmethyl)-2-pyridinyl]ethanone;1-(1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3(17),4,6-trien-9-yl)propan-2-one is sourced from PubChem (CID 160870700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).