5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one

C63H71N7O13 — CID 161446185

IUPAC5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one
SMILESNc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1CC1CCOCC1.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C24H32N2O3.C15H16N2O4.C15H18N2O2.C9H5NO4/c27-23(16-18-6-3-1-2-4-7-18)25-22-9-5-8-21-20(22)10-13-26(24(21)28)17-19-11-14-29-15-12-19;18-15-13-2-1-3-14(17(19)20)12(13)4-7-16(15)10-11-5-8-21-9-6-11;16-14-3-1-2-13-12(14)4-7-17(15(13)18)10-11-5-8-19-9-6-11;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5,8-10,13,18-19H,1-4,6-7,11-12,14-17H2,(H,25,27);1-4,7,11H,5-6,8-10H2;1-4,7,11H,5-6,8-10,16H2;1-5H
InChIKeyVZXOXMXFZAMUKO-UHFFFAOYSA-N
MW1134.30 g/mol
LogP10.77
Rot. Bonds11

About 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one

5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one (PubChem CID 161446185) has the molecular formula C63H71N7O13 and a molecular weight of 1134.30 g/mol. Its IUPAC name is 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one
PubChem CID161446185
Molecular FormulaC63H71N7O13
Molecular Weight1134.30 g/mol
Exact Mass1133.51
IUPAC Name5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one
SMILESNc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1CC1CCOCC1.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C24H32N2O3.C15H16N2O4.C15H18N2O2.C9H5NO4/c27-23(16-18-6-3-1-2-4-7-18)25-22-9-5-8-21-20(22)10-13-26(24(21)28)17-19-11-14-29-15-12-19;18-15-13-2-1-3-14(17(19)20)12(13)4-7-16(15)10-11-5-8-21-9-6-11;16-14-3-1-2-13-12(14)4-7-17(15(13)18)10-11-5-8-19-9-6-11;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5,8-10,13,18-19H,1-4,6-7,11-12,14-17H2,(H,25,27);1-4,7,11H,5-6,8-10H2;1-4,7,11H,5-6,8-10,16H2;1-5H
InChIKeyVZXOXMXFZAMUKO-UHFFFAOYSA-N
XLogP10.77
TPSA265.30 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.30
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one?
The IUPAC name of 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one (CID 161446185) is 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one.
What is the SMILES notation for 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one?
The canonical SMILES for 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one is Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(CC3CCOCC3)ccc12.O=c1c2cccc([N+](=O)[O-])c2ccn1CC1CCOCC1.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one?
The InChIKey is VZXOXMXFZAMUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3.C15H16N2O4.C15H18N2O2.C9H5NO4/c27-23(16-18-6-3-1-2-4-7-18)25-22-9-5-8-21-20(22)10-13-26(24(21)28)17-19-11-14-29-15-12-19;18-15-13-2-1-3-14(17(19)20)12(13)4-7-16(15)10-11-5-8-21-9-6-11;16-14-3-1-2-13-12(14)4-7-17(15(13)18)10-11-5-8-19-9-6-11;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5,8-10,13,18-19H,1-4,6-7,11-12,14-17H2,(H,25,27);1-4,7,11H,5-6,8-10H2;1-4,7,11H,5-6,8-10,16H2;1-5H.
What are the key properties of 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one?
5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one has a molecular weight of 1134.30 g/mol, XLogP of 10.77, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(oxan-4-ylmethyl)isoquinolin-1-one;2-cycloheptyl-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;5-nitro-2-(oxan-4-ylmethyl)isoquinolin-1-one is sourced from PubChem (CID 161446185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).