(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

C25H28N2O4 — CID 134711803

IUPAC(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc2c(cc1CN1C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C1)OCCCO2
InChIInChI=1S/C25H28N2O4/c1-29-23-13-25-24(30-9-4-10-31-25)12-19(23)15-27-14-18(22(28)16-27)11-17-7-8-26-21-6-3-2-5-20(17)21/h2-3,5-8,12-13,18,22,28H,4,9-11,14-16H2,1H3/t18-,22-/m1/s1
InChIKeySITXENJLBKQHKY-XMSQKQJNSA-N
MW420.51 g/mol
LogP3.44
Rot. Bonds5

About (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 134711803) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID134711803
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESCOc1cc2c(cc1CN1C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C1)OCCCO2
InChIInChI=1S/C25H28N2O4/c1-29-23-13-25-24(30-9-4-10-31-25)12-19(23)15-27-14-18(22(28)16-27)11-17-7-8-26-21-6-3-2-5-20(17)21/h2-3,5-8,12-13,18,22,28H,4,9-11,14-16H2,1H3/t18-,22-/m1/s1
InChIKeySITXENJLBKQHKY-XMSQKQJNSA-N
XLogP3.44
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 134711803) is (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is COc1cc2c(cc1CN1C[C@@H](Cc3ccnc4ccccc34)[C@H](O)C1)OCCCO2.
What is the InChIKey of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is SITXENJLBKQHKY-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-29-23-13-25-24(30-9-4-10-31-25)12-19(23)15-27-14-18(22(28)16-27)11-17-7-8-26-21-6-3-2-5-20(17)21/h2-3,5-8,12-13,18,22,28H,4,9-11,14-16H2,1H3/t18-,22-/m1/s1.
What are the key properties of (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 420.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134711803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).