N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide

C37H46N2O7 — CID 154228852

IUPACN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2c(Oc3ccc([N+](=O)[O-])cc3)c(O)cc3c2C2CCC3C2O)c(C(C)(C)CC)c1
InChIInChI=1S/C37H46N2O7/c1-7-36(3,4)22-10-17-30(28(20-22)37(5,6)8-2)45-19-9-18-38-35(42)32-31-26-16-15-25(33(26)41)27(31)21-29(40)34(32)46-24-13-11-23(12-14-24)39(43)44/h10-14,17,20-21,25-26,33,40-41H,7-9,15-16,18-19H2,1-6H3,(H,38,42)
InChIKeyUVSBRJGLAPQPSM-UHFFFAOYSA-N
MW630.78 g/mol
LogP8.00
Rot. Bonds13

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide (PubChem CID 154228852) has the molecular formula C37H46N2O7 and a molecular weight of 630.78 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
PubChem CID154228852
Molecular FormulaC37H46N2O7
Molecular Weight630.78 g/mol
Exact Mass630.33
IUPAC NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2c(Oc3ccc([N+](=O)[O-])cc3)c(O)cc3c2C2CCC3C2O)c(C(C)(C)CC)c1
InChIInChI=1S/C37H46N2O7/c1-7-36(3,4)22-10-17-30(28(20-22)37(5,6)8-2)45-19-9-18-38-35(42)32-31-26-16-15-25(33(26)41)27(31)21-29(40)34(32)46-24-13-11-23(12-14-24)39(43)44/h10-14,17,20-21,25-26,33,40-41H,7-9,15-16,18-19H2,1-6H3,(H,38,42)
InChIKeyUVSBRJGLAPQPSM-UHFFFAOYSA-N
XLogP8.00
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide (CID 154228852) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide.
What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2c(Oc3ccc([N+](=O)[O-])cc3)c(O)cc3c2C2CCC3C2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
The InChIKey is UVSBRJGLAPQPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O7/c1-7-36(3,4)22-10-17-30(28(20-22)37(5,6)8-2)45-19-9-18-38-35(42)32-31-26-16-15-25(33(26)41)27(31)21-29(40)34(32)46-24-13-11-23(12-14-24)39(43)44/h10-14,17,20-21,25-26,33,40-41H,7-9,15-16,18-19H2,1-6H3,(H,38,42).
What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide?
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide has a molecular weight of 630.78 g/mol, XLogP of 8.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5,11-dihydroxy-4-(4-nitrophenoxy)tricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide is sourced from PubChem (CID 154228852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).