(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone

C22H31N5O2S — CID 89246469

IUPAC(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone
SMILESCSC[C@]1(C(=O)N2CCc3ccc(N=[N+]=[N-])cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H31N5O2S/c1-30-15-22(8-4-20(13-22)24-18-6-10-29-11-7-18)21(28)27-9-5-16-2-3-19(25-26-23)12-17(16)14-27/h2-3,12,18,20,24H,4-11,13-15H2,1H3/t20-,22+/m1/s1
InChIKeyJIWAGRXAXMNHSA-IRLDBZIGSA-N
MW429.59 g/mol
LogP4.18
Rot. Bonds6

About (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone

(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone (PubChem CID 89246469) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone.

Molecular Properties

Compound Name(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone
PubChem CID89246469
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone
SMILESCSC[C@]1(C(=O)N2CCc3ccc(N=[N+]=[N-])cc3C2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C22H31N5O2S/c1-30-15-22(8-4-20(13-22)24-18-6-10-29-11-7-18)21(28)27-9-5-16-2-3-19(25-26-23)12-17(16)14-27/h2-3,12,18,20,24H,4-11,13-15H2,1H3/t20-,22+/m1/s1
InChIKeyJIWAGRXAXMNHSA-IRLDBZIGSA-N
XLogP4.18
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone?
The IUPAC name of (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone (CID 89246469) is (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone.
What is the SMILES notation for (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone?
The canonical SMILES for (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone is CSC[C@]1(C(=O)N2CCc3ccc(N=[N+]=[N-])cc3C2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone?
The InChIKey is JIWAGRXAXMNHSA-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-30-15-22(8-4-20(13-22)24-18-6-10-29-11-7-18)21(28)27-9-5-16-2-3-19(25-26-23)12-17(16)14-27/h2-3,12,18,20,24H,4-11,13-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone?
(7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone has a molecular weight of 429.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-azido-3,4-dihydro-1H-isoquinolin-2-yl)-[(1R,3R)-1-(methylsulfanylmethyl)-3-(oxan-4-ylamino)cyclopentyl]methanone is sourced from PubChem (CID 89246469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).