(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol

C21H34N2O2 — CID 71531721

IUPAC(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol
SMILESCN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C21H34N2O2/c1-22-16-6-7-21(25)19-10-15-4-5-17(24)11-18(15)20(21,12-16)8-9-23(19)13-14-2-3-14/h14,16-17,19,22,24-25H,2-13H2,1H3/t16-,17+,19-,20-,21-/m1/s1
InChIKeyKHFKEMOLFZFJFX-CXUGJCBMSA-N
MW346.52 g/mol
LogP2.21
Rot. Bonds3

About (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol

(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol (PubChem CID 71531721) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol.

Molecular Properties

Compound Name(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol
PubChem CID71531721
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol
SMILESCN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C21H34N2O2/c1-22-16-6-7-21(25)19-10-15-4-5-17(24)11-18(15)20(21,12-16)8-9-23(19)13-14-2-3-14/h14,16-17,19,22,24-25H,2-13H2,1H3/t16-,17+,19-,20-,21-/m1/s1
InChIKeyKHFKEMOLFZFJFX-CXUGJCBMSA-N
XLogP2.21
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R,4R,9R,10S,13R)-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-13-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 71461232
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
(1R,9R,10S,13S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4,10,13-tetrol
CID 130291560
(9R,10S)-4-[amino(hydroxy)methyl]-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,10,13-triol
CID 163494918
N-[(1S,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 159968567
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317
N-[(1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide;N-[(1R,9R,10S,13S)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]formamide
CID 159747279
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70222039
(1R,9R,10S)-13-amino-17-(cyclopropylmethyl)-3,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 177026856
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291602
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol?
The IUPAC name of (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol (CID 71531721) is (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol.
What is the SMILES notation for (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol?
The canonical SMILES for (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol is CN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@@H](O)CC4)[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol?
The InChIKey is KHFKEMOLFZFJFX-CXUGJCBMSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-22-16-6-7-21(25)19-10-15-4-5-17(24)11-18(15)20(21,12-16)8-9-23(19)13-14-2-3-14/h14,16-17,19,22,24-25H,2-13H2,1H3/t16-,17+,19-,20-,21-/m1/s1.
What are the key properties of (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol?
(1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol has a molecular weight of 346.52 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9R,10S,13R)-17-(cyclopropylmethyl)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-ene-4,10-diol is sourced from PubChem (CID 71531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).