5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline

C30H32N5O6S- — CID 69313553

IUPAC5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
SMILESCC(C)(C)OC(=O)N(CCCc1ccc([N+](=O)[O-])cc1)CCN(c1cc(-c2cccnc2)cc2cnccc12)S(=O)[O-]
InChIInChI=1S/C30H33N5O6S/c1-30(2,3)41-29(36)33(15-5-6-22-8-10-26(11-9-22)35(37)38)16-17-34(42(39)40)28-19-24(23-7-4-13-31-20-23)18-25-21-32-14-12-27(25)28/h4,7-14,18-21H,5-6,15-17H2,1-3H3,(H,39,40)/p-1
InChIKeyDDXUYKXRPUXKEM-UHFFFAOYSA-M
MW590.68 g/mol
LogP5.68
Rot. Bonds11

About 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline

5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline (PubChem CID 69313553) has the molecular formula C30H32N5O6S- and a molecular weight of 590.68 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
PubChem CID69313553
Molecular FormulaC30H32N5O6S-
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
SMILESCC(C)(C)OC(=O)N(CCCc1ccc([N+](=O)[O-])cc1)CCN(c1cc(-c2cccnc2)cc2cnccc12)S(=O)[O-]
InChIInChI=1S/C30H33N5O6S/c1-30(2,3)41-29(36)33(15-5-6-22-8-10-26(11-9-22)35(37)38)16-17-34(42(39)40)28-19-24(23-7-4-13-31-20-23)18-25-21-32-14-12-27(25)28/h4,7-14,18-21H,5-6,15-17H2,1-3H3,(H,39,40)/p-1
InChIKeyDDXUYKXRPUXKEM-UHFFFAOYSA-M
XLogP5.68
TPSA141.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline (CID 69313553) is 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline is CC(C)(C)OC(=O)N(CCCc1ccc([N+](=O)[O-])cc1)CCN(c1cc(-c2cccnc2)cc2cnccc12)S(=O)[O-].
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?
The InChIKey is DDXUYKXRPUXKEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N5O6S/c1-30(2,3)41-29(36)33(15-5-6-22-8-10-26(11-9-22)35(37)38)16-17-34(42(39)40)28-19-24(23-7-4-13-31-20-23)18-25-21-32-14-12-27(25)28/h4,7-14,18-21H,5-6,15-17H2,1-3H3,(H,39,40)/p-1.
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline?
5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline has a molecular weight of 590.68 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline is sourced from PubChem (CID 69313553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).