N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide

C26H31N7O3 — CID 138528149

IUPACN,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide
SMILESCc1c(CCN2C3CCC2C2CCC3N2C(=O)c2ccc(N(N)/C=N\N)nc2)ccc2c1COC2=O
InChIInChI=1S/C26H31N7O3/c1-15-16(2-4-18-19(15)13-36-26(18)35)10-11-31-20-5-6-21(31)23-8-7-22(20)33(23)25(34)17-3-9-24(29-12-17)32(28)14-30-27/h2-4,9,12,14,20-23H,5-8,10-11,13,27-28H2,1H3/b30-14-
InChIKeyNPZZEFPRMADTKH-CPDSRJINSA-N
MW489.58 g/mol
LogP1.71
Rot. Bonds6

About N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide

N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide (PubChem CID 138528149) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide
PubChem CID138528149
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide
SMILESCc1c(CCN2C3CCC2C2CCC3N2C(=O)c2ccc(N(N)/C=N\N)nc2)ccc2c1COC2=O
InChIInChI=1S/C26H31N7O3/c1-15-16(2-4-18-19(15)13-36-26(18)35)10-11-31-20-5-6-21(31)23-8-7-22(20)33(23)25(34)17-3-9-24(29-12-17)32(28)14-30-27/h2-4,9,12,14,20-23H,5-8,10-11,13,27-28H2,1H3/b30-14-
InChIKeyNPZZEFPRMADTKH-CPDSRJINSA-N
XLogP1.71
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide (CID 138528149) is N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide is Cc1c(CCN2C3CCC2C2CCC3N2C(=O)c2ccc(N(N)/C=N\N)nc2)ccc2c1COC2=O.
What is the InChIKey of N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide?
The InChIKey is NPZZEFPRMADTKH-CPDSRJINSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-15-16(2-4-18-19(15)13-36-26(18)35)10-11-31-20-5-6-21(31)23-8-7-22(20)33(23)25(34)17-3-9-24(29-12-17)32(28)14-30-27/h2-4,9,12,14,20-23H,5-8,10-11,13,27-28H2,1H3/b30-14-.
What are the key properties of N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide?
N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide has a molecular weight of 489.58 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[5-[10-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-9,10-diazatricyclo[4.2.1.12,5]decane-9-carbonyl]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 138528149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).