N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide

C23H34N4O2 — CID 144876982

IUPACN'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide
SMILESN/C=N/CCNC1CCC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3(O)C1
InChIInChI=1S/C23H34N4O2/c24-15-25-8-9-26-18-5-6-22-7-10-27(14-16-1-2-16)21(23(22,29)13-18)11-17-3-4-19(28)12-20(17)22/h3-4,12,15-16,18,21,26,28-29H,1-2,5-11,13-14H2,(H2,24,25)
InChIKeyZOZWGNZKGUXYQH-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.53
Rot. Bonds6

About N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide

N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide (PubChem CID 144876982) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide
PubChem CID144876982
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide
SMILESN/C=N/CCNC1CCC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3(O)C1
InChIInChI=1S/C23H34N4O2/c24-15-25-8-9-26-18-5-6-22-7-10-27(14-16-1-2-16)21(23(22,29)13-18)11-17-3-4-19(28)12-20(17)22/h3-4,12,15-16,18,21,26,28-29H,1-2,5-11,13-14H2,(H2,24,25)
InChIKeyZOZWGNZKGUXYQH-UHFFFAOYSA-N
XLogP1.53
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide with MolForge

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Related Compounds

4-[[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]butanimidamide
CID 158015683
(1S,9R,10S)-18-(cyclopropylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423400
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
N-[(1R,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]benzenesulfonamide
CID 118198039
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 2487
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 158543337
(1R,9R,10S,12R,13S)-17-(cyclopropylmethyl)-12-(2-methylpropylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10,13-triol
CID 118203357
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(2-piperidin-1-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423388
(1S,9R,10S)-18-(cyclopropylmethyl)-13-(pyridin-4-ylmethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-triene-4,10-diol
CID 167423446
[(1S,9R,10S,12R)-16-(cyclopropylmethyl)-4,10-dihydroxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-12-yl]-piperidin-1-ylmethanone
CID 122699238
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide?
The IUPAC name of N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide (CID 144876982) is N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide.
What is the SMILES notation for N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide?
The canonical SMILES for N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide is N/C=N/CCNC1CCC23CCN(CC4CC4)C(Cc4ccc(O)cc42)C3(O)C1.
What is the InChIKey of N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide?
The InChIKey is ZOZWGNZKGUXYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c24-15-25-8-9-26-18-5-6-22-7-10-27(14-16-1-2-16)21(23(22,29)13-18)11-17-3-4-19(28)12-20(17)22/h3-4,12,15-16,18,21,26,28-29H,1-2,5-11,13-14H2,(H2,24,25).
What are the key properties of N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide?
N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide has a molecular weight of 398.55 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]amino]ethyl]methanimidamide is sourced from PubChem (CID 144876982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).