(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol

C19H29N3O3 — CID 99982842

IUPAC(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol
SMILESCc1cc2c(cc1CN1CCN(C3CCNCC3)C[C@@H](O)C1)OCO2
InChIInChI=1S/C19H29N3O3/c1-14-8-18-19(25-13-24-18)9-15(14)10-21-6-7-22(12-17(23)11-21)16-2-4-20-5-3-16/h8-9,16-17,20,23H,2-7,10-13H2,1H3/t17-/m0/s1
InChIKeyNESCAIMGIDMNTP-KRWDZBQOSA-N
MW347.46 g/mol
LogP0.95
Rot. Bonds3

About (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol

(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol (PubChem CID 99982842) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol
PubChem CID99982842
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol
SMILESCc1cc2c(cc1CN1CCN(C3CCNCC3)C[C@@H](O)C1)OCO2
InChIInChI=1S/C19H29N3O3/c1-14-8-18-19(25-13-24-18)9-15(14)10-21-6-7-22(12-17(23)11-21)16-2-4-20-5-3-16/h8-9,16-17,20,23H,2-7,10-13H2,1H3/t17-/m0/s1
InChIKeyNESCAIMGIDMNTP-KRWDZBQOSA-N
XLogP0.95
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol (CID 99982842) is (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol is Cc1cc2c(cc1CN1CCN(C3CCNCC3)C[C@@H](O)C1)OCO2.
What is the InChIKey of (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol?
The InChIKey is NESCAIMGIDMNTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14-8-18-19(25-13-24-18)9-15(14)10-21-6-7-22(12-17(23)11-21)16-2-4-20-5-3-16/h8-9,16-17,20,23H,2-7,10-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol?
(6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol has a molecular weight of 347.46 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-piperidin-4-yl-1,4-diazepan-6-ol is sourced from PubChem (CID 99982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).