1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride

C18H27ClN2O5S — CID 120808112

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/c1-18(12-19)6-7-20(13-18)17(21)5-10-26(22,23)14-3-4-15-16(11-14)25-9-2-8-24-15;/h3-4,11H,2,5-10,12-13,19H2,1H3;1H
InChIKeyNSIPTIALMXMSFQ-UHFFFAOYSA-N
MW418.94 g/mol
LogP1.63
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride (PubChem CID 120808112) has the molecular formula C18H27ClN2O5S and a molecular weight of 418.94 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
PubChem CID120808112
Molecular FormulaC18H27ClN2O5S
Molecular Weight418.94 g/mol
Exact Mass418.13
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C18H26N2O5S.ClH/c1-18(12-19)6-7-20(13-18)17(21)5-10-26(22,23)14-3-4-15-16(11-14)25-9-2-8-24-15;/h3-4,11H,2,5-10,12-13,19H2,1H3;1H
InChIKeyNSIPTIALMXMSFQ-UHFFFAOYSA-N
XLogP1.63
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 120810267
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 122147828
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one
CID 119638301
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propan-1-one
CID 119593274
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651250
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119608104
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 120805419
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride (CID 120808112) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride is CC1(CN)CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)OCCCO3)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride?
The InChIKey is NSIPTIALMXMSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S.ClH/c1-18(12-19)6-7-20(13-18)17(21)5-10-26(22,23)14-3-4-15-16(11-14)25-9-2-8-24-15;/h3-4,11H,2,5-10,12-13,19H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride has a molecular weight of 418.94 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120808112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).