(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

C32H41Cl2N3O3 — CID 155124504

IUPAC(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
SMILESCC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C21H29NO2.C11H12Cl2N2O/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h6-7,13,15,19,23-24H,1-5,8-12,14H2;2-4,7H,5-6H2,1H3,(H,14,15)/t19-,20+,21-;/m1./s1
InChIKeyHLHLZEUWFIENNK-SXWPHCFWSA-N
MW586.60 g/mol
LogP6.13
Rot. Bonds5

About (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole (PubChem CID 155124504) has the molecular formula C32H41Cl2N3O3 and a molecular weight of 586.60 g/mol. Its IUPAC name is (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
PubChem CID155124504
Molecular FormulaC32H41Cl2N3O3
Molecular Weight586.60 g/mol
Exact Mass585.25
IUPAC Name(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
SMILESCC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C21H29NO2.C11H12Cl2N2O/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h6-7,13,15,19,23-24H,1-5,8-12,14H2;2-4,7H,5-6H2,1H3,(H,14,15)/t19-,20+,21-;/m1./s1
InChIKeyHLHLZEUWFIENNK-SXWPHCFWSA-N
XLogP6.13
TPSA77.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole with MolForge

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Related Compounds

(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
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)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2,3-dihydroxybutanedioic acid
CID 24840146
(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)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 139330662
(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
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(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
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
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 175276758
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole (CID 155124504) is (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole is CC(Oc1c(Cl)cccc1Cl)C1=NCCN1.Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole?
The InChIKey is HLHLZEUWFIENNK-SXWPHCFWSA-N. The full InChI is InChI=1S/C21H29NO2.C11H12Cl2N2O/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h6-7,13,15,19,23-24H,1-5,8-12,14H2;2-4,7H,5-6H2,1H3,(H,14,15)/t19-,20+,21-;/m1./s1.
What are the key properties of (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole?
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole has a molecular weight of 586.60 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol;2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 155124504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).