1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C22H26N4O3 — CID 120792760

IUPAC1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)O1
InChIInChI=1S/C22H26N4O3/c23-13-17-9-10-20(29-17)21(27)26-12-11-18-15(14-26)5-4-8-19(18)25-22(28)24-16-6-2-1-3-7-16/h1-8,17,20H,9-14,23H2,(H2,24,25,28)/t17-,20+/m1/s1
InChIKeySUNSDZFBQFZXTI-XLIONFOSSA-N
MW394.48 g/mol
LogP2.72
Rot. Bonds4

About 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 120792760) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID120792760
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)O1
InChIInChI=1S/C22H26N4O3/c23-13-17-9-10-20(29-17)21(27)26-12-11-18-15(14-26)5-4-8-19(18)25-22(28)24-16-6-2-1-3-7-16/h1-8,17,20H,9-14,23H2,(H2,24,25,28)/t17-,20+/m1/s1
InChIKeySUNSDZFBQFZXTI-XLIONFOSSA-N
XLogP2.72
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea with MolForge

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120791636
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 120797578
(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 120795779
N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904653
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
1-(2-fluorophenyl)-3-[2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 119321630
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 120792760) is 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is NC[C@H]1CC[C@@H](C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)O1.
What is the InChIKey of 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is SUNSDZFBQFZXTI-XLIONFOSSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-13-17-9-10-20(29-17)21(27)26-12-11-18-15(14-26)5-4-8-19(18)25-22(28)24-16-6-2-1-3-7-16/h1-8,17,20H,9-14,23H2,(H2,24,25,28)/t17-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 394.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 120792760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).