N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride

C24H30ClN3O4 — CID 45265481

IUPACN-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride
SMILESCOc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C24H29N3O4.ClH/c1-25(23(28)16-17-8-10-18(11-9-17)27(29)30)24-20-6-5-7-22(31-2)19(20)12-13-21(24)26-14-3-4-15-26;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeyVWAYAHVJBXFZBN-TUYUPMGOSA-N
MW459.97 g/mol
LogP4.18
Rot. Bonds6

About N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride

N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 45265481) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride
PubChem CID45265481
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC NameN-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride
SMILESCOc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C24H29N3O4.ClH/c1-25(23(28)16-17-8-10-18(11-9-17)27(29)30)24-20-6-5-7-22(31-2)19(20)12-13-21(24)26-14-3-4-15-26;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1
InChIKeyVWAYAHVJBXFZBN-TUYUPMGOSA-N
XLogP4.18
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride (CID 45265481) is N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride is COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is VWAYAHVJBXFZBN-TUYUPMGOSA-N. The full InChI is InChI=1S/C24H29N3O4.ClH/c1-25(23(28)16-17-8-10-18(11-9-17)27(29)30)24-20-6-5-7-22(31-2)19(20)12-13-21(24)26-14-3-4-15-26;/h5-11,21,24H,3-4,12-16H2,1-2H3;1H/t21-,24-;/m0./s1.
What are the key properties of N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride?
N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-5-methoxy-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methyl-2-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 45265481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).