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

C27H38N2O3 — CID 126497333

IUPACN-[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
SMILESCOc1ccc2c(c1)[C@]1(CCNC(=O)C3CC3)CCN(CC3CC3)[C@H](C2)[C@]12CCCCO2
InChIInChI=1S/C27H38N2O3/c1-31-22-9-8-21-16-24-27(10-2-3-15-32-27)26(23(21)17-22,11-13-28-25(30)20-6-7-20)12-14-29(24)18-19-4-5-19/h8-9,17,19-20,24H,2-7,10-16,18H2,1H3,(H,28,30)/t24-,26+,27-/m1/s1
InChIKeyBPMOFUVTKSTPOA-FXVJXKIMSA-N
MW438.61 g/mol
LogP3.83
Rot. Bonds7

About 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

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 (PubChem CID 126497333) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126497333
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[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
SMILESCOc1ccc2c(c1)[C@]1(CCNC(=O)C3CC3)CCN(CC3CC3)[C@H](C2)[C@]12CCCCO2
InChIInChI=1S/C27H38N2O3/c1-31-22-9-8-21-16-24-27(10-2-3-15-32-27)26(23(21)17-22,11-13-28-25(30)20-6-7-20)12-14-29(24)18-19-4-5-19/h8-9,17,19-20,24H,2-7,10-16,18H2,1H3,(H,28,30)/t24-,26+,27-/m1/s1
InChIKeyBPMOFUVTKSTPOA-FXVJXKIMSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[C@]1(CCNC(=O)C3CC3)CCN(CC3CC3)[C@H](C2)[C@]12CCCCO2.
What is the InChIKey of 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?
The InChIKey is BPMOFUVTKSTPOA-FXVJXKIMSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-31-22-9-8-21-16-24-27(10-2-3-15-32-27)26(23(21)17-22,11-13-28-25(30)20-6-7-20)12-14-29(24)18-19-4-5-19/h8-9,17,19-20,24H,2-7,10-16,18H2,1H3,(H,28,30)/t24-,26+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126497333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).