(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

C38H42N6O5 — CID 135116975

IUPAC(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(Cc2ccc3c(c2)OCCO3)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1ccccc1-n1cccn1)C2
InChIInChI=1S/C38H42N6O5/c45-36-33-25-30(27-43(33)38(47)31-12-4-5-13-32(31)44-21-8-17-40-44)42(37(46)29-10-2-1-3-11-29)20-9-19-41(18-7-6-16-39-36)26-28-14-15-34-35(24-28)49-23-22-48-34/h1-5,8,10-15,17,21,24,30,33H,6-7,9,16,18-20,22-23,25-27H2,(H,39,45)/t30-,33-/m0/s1
InChIKeyJRMWCYQOWWNJTN-DITALETJSA-N
MW662.79 g/mol
LogP4.17
Rot. Bonds5

About (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (PubChem CID 135116975) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.

Molecular Properties

Compound Name(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
PubChem CID135116975
Molecular FormulaC38H42N6O5
Molecular Weight662.79 g/mol
Exact Mass662.32
IUPAC Name(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
SMILESO=C1NCCCCN(Cc2ccc3c(c2)OCCO3)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1ccccc1-n1cccn1)C2
InChIInChI=1S/C38H42N6O5/c45-36-33-25-30(27-43(33)38(47)31-12-4-5-13-32(31)44-21-8-17-40-44)42(37(46)29-10-2-1-3-11-29)20-9-19-41(18-7-6-16-39-36)26-28-14-15-34-35(24-28)49-23-22-48-34/h1-5,8,10-15,17,21,24,30,33H,6-7,9,16,18-20,22-23,25-27H2,(H,39,45)/t30-,33-/m0/s1
InChIKeyJRMWCYQOWWNJTN-DITALETJSA-N
XLogP4.17
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one with MolForge

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Related Compounds

(1S,13S)-2-benzoyl-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135112152
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-pyrazol-1-ylphenyl)piperidine-3-carboxamide
CID 45216567
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 39459342
(1S,13S)-2-benzoyl-6-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one
CID 135100434
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612309
2-[(2R)-4-(2-pyrazol-1-ylbenzoyl)morpholin-2-yl]acetic acid
CID 124704985
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 95736225
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25485977

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The IUPAC name of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one (CID 135116975) is (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one.
What is the SMILES notation for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The canonical SMILES for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is O=C1NCCCCN(Cc2ccc3c(c2)OCCO3)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1ccccc1-n1cccn1)C2.
What is the InChIKey of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
The InChIKey is JRMWCYQOWWNJTN-DITALETJSA-N. The full InChI is InChI=1S/C38H42N6O5/c45-36-33-25-30(27-43(33)38(47)31-12-4-5-13-32(31)44-21-8-17-40-44)42(37(46)29-10-2-1-3-11-29)20-9-19-41(18-7-6-16-39-36)26-28-14-15-34-35(24-28)49-23-22-48-34/h1-5,8,10-15,17,21,24,30,33H,6-7,9,16,18-20,22-23,25-27H2,(H,39,45)/t30-,33-/m0/s1.
What are the key properties of (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one?
(1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one has a molecular weight of 662.79 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-2-benzoyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-14-(2-pyrazol-1-ylbenzoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one is sourced from PubChem (CID 135116975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).