N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide

C22H34N4O2S — CID 142428240

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(N2CCCSCC2)C1
InChIInChI=1S/C22H34N4O2S/c27-21(17-24-9-6-18-4-1-2-5-19(18)15-24)14-23-22(28)26-10-7-20(16-26)25-8-3-12-29-13-11-25/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28)/t20?,21-/m0/s1
InChIKeyULJPVTZVMFHXCF-LBAQZLPGSA-N
MW418.61 g/mol
LogP1.63
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide (PubChem CID 142428240) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide
PubChem CID142428240
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(N2CCCSCC2)C1
InChIInChI=1S/C22H34N4O2S/c27-21(17-24-9-6-18-4-1-2-5-19(18)15-24)14-23-22(28)26-10-7-20(16-26)25-8-3-12-29-13-11-25/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28)/t20?,21-/m0/s1
InChIKeyULJPVTZVMFHXCF-LBAQZLPGSA-N
XLogP1.63
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide (CID 142428240) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCC(N2CCCSCC2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is ULJPVTZVMFHXCF-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H34N4O2S/c27-21(17-24-9-6-18-4-1-2-5-19(18)15-24)14-23-22(28)26-10-7-20(16-26)25-8-3-12-29-13-11-25/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28)/t20?,21-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 418.61 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 142428240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).