2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

C29H31N3O3 — CID 25221650

IUPAC2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(Cc4ccco4)C2)C3=O)cc1)N1CCCC1
InChIInChI=1S/C29H31N3O3/c33-28(31-13-1-2-14-31)22-7-5-21(6-8-22)23-9-10-27-24(18-23)11-16-32(29(27)34)25-12-15-30(19-25)20-26-4-3-17-35-26/h3-10,17-18,25H,1-2,11-16,19-20H2/t25-/m0/s1
InChIKeyBBCBNVPZULSCGT-VWLOTQADSA-N
MW469.59 g/mol
LogP4.46
Rot. Bonds5

About 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 25221650) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID25221650
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(Cc4ccco4)C2)C3=O)cc1)N1CCCC1
InChIInChI=1S/C29H31N3O3/c33-28(31-13-1-2-14-31)22-7-5-21(6-8-22)23-9-10-27-24(18-23)11-16-32(29(27)34)25-12-15-30(19-25)20-26-4-3-17-35-26/h3-10,17-18,25H,1-2,11-16,19-20H2/t25-/m0/s1
InChIKeyBBCBNVPZULSCGT-VWLOTQADSA-N
XLogP4.46
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 25221650) is 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is O=C(c1ccc(-c2ccc3c(c2)CCN([C@H]2CCN(Cc4ccco4)C2)C3=O)cc1)N1CCCC1.
What is the InChIKey of 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BBCBNVPZULSCGT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-28(31-13-1-2-14-31)22-7-5-21(6-8-22)23-9-10-27-24(18-23)11-16-32(29(27)34)25-12-15-30(19-25)20-26-4-3-17-35-26/h3-10,17-18,25H,1-2,11-16,19-20H2/t25-/m0/s1.
What are the key properties of 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 469.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25221650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).