methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate

C23H32N2O3 — CID 90224457

IUPACmethyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
SMILESCOC(=O)CN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3C1
InChIInChI=1S/C23H32N2O3/c1-27-18-6-5-17-11-21-20-14-24(15-22(26)28-2)9-7-23(20,19(17)12-18)8-10-25(21)13-16-3-4-16/h5-6,12,16,20-21H,3-4,7-11,13-15H2,1-2H3/t20-,21+,23-/m0/s1
InChIKeyFXEABPXFVJBWJT-XJUOHMSHSA-N
MW384.52 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate

methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate (PubChem CID 90224457) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
PubChem CID90224457
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namemethyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate
SMILESCOC(=O)CN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3C1
InChIInChI=1S/C23H32N2O3/c1-27-18-6-5-17-11-21-20-14-24(15-22(26)28-2)9-7-23(20,19(17)12-18)8-10-25(21)13-16-3-4-16/h5-6,12,16,20-21H,3-4,7-11,13-15H2,1-2H3/t20-,21+,23-/m0/s1
InChIKeyFXEABPXFVJBWJT-XJUOHMSHSA-N
XLogP2.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate?
The IUPAC name of methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate (CID 90224457) is methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate?
The canonical SMILES for methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate is COC(=O)CN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3C1.
What is the InChIKey of methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate?
The InChIKey is FXEABPXFVJBWJT-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-27-18-6-5-17-11-21-20-14-24(15-22(26)28-2)9-7-23(20,19(17)12-18)8-10-25(21)13-16-3-4-16/h5-6,12,16,20-21H,3-4,7-11,13-15H2,1-2H3/t20-,21+,23-/m0/s1.
What are the key properties of methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate?
methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate has a molecular weight of 384.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methoxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetate is sourced from PubChem (CID 90224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).