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

C24H36N4O2 — CID 158015683

IUPAC4-[[(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
SMILES[H]/N=C(\N)CCCN[C@H]1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C24H36N4O2/c25-22(26)2-1-10-27-18-7-8-23-9-11-28(15-16-3-4-16)21(24(23,30)14-18)12-17-5-6-19(29)13-20(17)23/h5-6,13,16,18,21,27,29-30H,1-4,7-12,14-15H2,(H3,25,26)/t18-,21+,23-,24+/m0/s1
InChIKeyGXYVTHRRRVTKGR-IZSMGAQTSA-N
MW412.58 g/mol
LogP2.26
Rot. Bonds7

About 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

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 (PubChem CID 158015683) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID158015683
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name4-[[(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
SMILES[H]/N=C(\N)CCCN[C@H]1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1
InChIInChI=1S/C24H36N4O2/c25-22(26)2-1-10-27-18-7-8-23-9-11-28(15-16-3-4-16)21(24(23,30)14-18)12-17-5-6-19(29)13-20(17)23/h5-6,13,16,18,21,27,29-30H,1-4,7-12,14-15H2,(H3,25,26)/t18-,21+,23-,24+/m0/s1
InChIKeyGXYVTHRRRVTKGR-IZSMGAQTSA-N
XLogP2.26
TPSA105.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.26
H-Bond Donors ≤ 55
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 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 with MolForge

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Related Compounds

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
(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,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
(1R,9R,10S,12S)-12-(cyclohexylmethyl)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 77104974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)CCCN[C@H]1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C1.
What is the InChIKey of 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?
The InChIKey is GXYVTHRRRVTKGR-IZSMGAQTSA-N. The full InChI is InChI=1S/C24H36N4O2/c25-22(26)2-1-10-27-18-7-8-23-9-11-28(15-16-3-4-16)21(24(23,30)14-18)12-17-5-6-19(29)13-20(17)23/h5-6,13,16,18,21,27,29-30H,1-4,7-12,14-15H2,(H3,25,26)/t18-,21+,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.58 g/mol, XLogP of 2.26, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158015683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).