N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide

C23H29N3O2 — CID 76900986

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCCN2)c1
InChIInChI=1S/C23H29N3O2/c27-21(16-26-12-10-17-5-1-2-6-20(17)15-26)14-25-23(28)19-8-3-7-18(13-19)22-9-4-11-24-22/h1-3,5-8,13,21-22,24,27H,4,9-12,14-16H2,(H,25,28)
InChIKeyPKWYZZNVHKRIOP-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.26
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide (PubChem CID 76900986) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide
PubChem CID76900986
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCCN2)c1
InChIInChI=1S/C23H29N3O2/c27-21(16-26-12-10-17-5-1-2-6-20(17)15-26)14-25-23(28)19-8-3-7-18(13-19)22-9-4-11-24-22/h1-3,5-8,13,21-22,24,27H,4,9-12,14-16H2,(H,25,28)
InChIKeyPKWYZZNVHKRIOP-UHFFFAOYSA-N
XLogP2.26
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide (CID 76900986) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(C2CCCN2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide?
The InChIKey is PKWYZZNVHKRIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-21(16-26-12-10-17-5-1-2-6-20(17)15-26)14-25-23(28)19-8-3-7-18(13-19)22-9-4-11-24-22/h1-3,5-8,13,21-22,24,27H,4,9-12,14-16H2,(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide has a molecular weight of 379.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyrrolidin-2-ylbenzamide is sourced from PubChem (CID 76900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).