(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C26H38N2O2 — CID 126497274

IUPAC(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC[C@]12OCC(N3CCCC3)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(OC)cc13
InChIInChI=1S/C26H38N2O2/c1-3-26-24-14-20-8-9-22(29-2)15-23(20)25(26,10-13-28(24)17-19-6-7-19)16-21(18-30-26)27-11-4-5-12-27/h8-9,15,19,21,24H,3-7,10-14,16-18H2,1-2H3/t21?,24-,25-,26-/m1/s1
InChIKeyNXSTXFYBNLWVJO-ZSZFIPSZSA-N
MW410.60 g/mol
LogP4.01
Rot. Bonds5

About (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 126497274) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID126497274
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC[C@]12OCC(N3CCCC3)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(OC)cc13
InChIInChI=1S/C26H38N2O2/c1-3-26-24-14-20-8-9-22(29-2)15-23(20)25(26,10-13-28(24)17-19-6-7-19)16-21(18-30-26)27-11-4-5-12-27/h8-9,15,19,21,24H,3-7,10-14,16-18H2,1-2H3/t21?,24-,25-,26-/m1/s1
InChIKeyNXSTXFYBNLWVJO-ZSZFIPSZSA-N
XLogP4.01
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-N,N-dimethyl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-amine
CID 126497229
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(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
(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
(3R)-20-(cyclopropylmethyl)-15-methoxy-5,20-diazapentacyclo[8.7.3.13,9.01,9.012,17]henicosa-12(17),13,15-triene
CID 144696246
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
CID 168721682
N-[2-[(1S,9R,13S)-10-(cyclopropylmethyl)-4-methoxyspiro[10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,2'-oxane]-1-yl]ethyl]cyclopropanecarboxamide
CID 126497333

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 126497274) is (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CC[C@]12OCC(N3CCCC3)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(OC)cc13.
What is the InChIKey of (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is NXSTXFYBNLWVJO-ZSZFIPSZSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-3-26-24-14-20-8-9-22(29-2)15-23(20)25(26,10-13-28(24)17-19-6-7-19)16-21(18-30-26)27-11-4-5-12-27/h8-9,15,19,21,24H,3-7,10-14,16-18H2,1-2H3/t21?,24-,25-,26-/m1/s1.
What are the key properties of (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 410.60 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-17-(cyclopropylmethyl)-10-ethyl-4-methoxy-13-pyrrolidin-1-yl-11-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 126497274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).