N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C31H36N4O2 — CID 66721731

IUPACN-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILES[H]/N=C(/c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cccc(C(C)(C)C)c2)CC3)ccn1)N1CCCC1
InChIInChI=1S/C31H36N4O2/c1-31(2,3)24-7-6-8-25(19-24)34-30(36)22-10-9-21-11-12-26(18-23(21)17-22)37-27-13-14-33-28(20-27)29(32)35-15-4-5-16-35/h6-8,11-14,18-20,22,32H,4-5,9-10,15-17H2,1-3H3,(H,34,36)/b32-29-
InChIKeyAYUWCQQRFBXVHV-OVXWJCGASA-N
MW496.66 g/mol
LogP6.34
Rot. Bonds5

About N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721731) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721731
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC NameN-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILES[H]/N=C(/c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cccc(C(C)(C)C)c2)CC3)ccn1)N1CCCC1
InChIInChI=1S/C31H36N4O2/c1-31(2,3)24-7-6-8-25(19-24)34-30(36)22-10-9-21-11-12-26(18-23(21)17-22)37-27-13-14-33-28(20-27)29(32)35-15-4-5-16-35/h6-8,11-14,18-20,22,32H,4-5,9-10,15-17H2,1-3H3,(H,34,36)/b32-29-
InChIKeyAYUWCQQRFBXVHV-OVXWJCGASA-N
XLogP6.34
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721731) is N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is [H]/N=C(/c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cccc(C(C)(C)C)c2)CC3)ccn1)N1CCCC1.
What is the InChIKey of N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is AYUWCQQRFBXVHV-OVXWJCGASA-N. The full InChI is InChI=1S/C31H36N4O2/c1-31(2,3)24-7-6-8-25(19-24)34-30(36)22-10-9-21-11-12-26(18-23(21)17-22)37-27-13-14-33-28(20-27)29(32)35-15-4-5-16-35/h6-8,11-14,18-20,22,32H,4-5,9-10,15-17H2,1-3H3,(H,34,36)/b32-29-.
What are the key properties of N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-7-[[2-(pyrrolidine-1-carboximidoyl)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).