1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one

C26H29N5O3 — CID 131898756

IUPAC1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
SMILESO=C(CCn1cncn1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C26H29N5O3/c32-24(8-12-31-19-27-18-29-31)30-13-9-26(10-14-30)17-21-4-2-6-23(16-21)34-22-5-1-3-20(15-22)7-11-28-25(26)33/h1-6,15-16,18-19H,7-14,17H2,(H,28,33)
InChIKeyNWZSEQVIVBFGQZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.98
Rot. Bonds3

About 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one

1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one (PubChem CID 131898756) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one.

Molecular Properties

Compound Name1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
PubChem CID131898756
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one
SMILESO=C(CCn1cncn1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O
InChIInChI=1S/C26H29N5O3/c32-24(8-12-31-19-27-18-29-31)30-13-9-26(10-14-30)17-21-4-2-6-23(16-21)34-22-5-1-3-20(15-22)7-11-28-25(26)33/h1-6,15-16,18-19H,7-14,17H2,(H,28,33)
InChIKeyNWZSEQVIVBFGQZ-UHFFFAOYSA-N
XLogP2.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one with MolForge

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Related Compounds

N-(3-methoxybenzyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}propanamide
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CID 45494044
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94579965
1'-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-10H-spiro[2-oxa-11-azatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene-9,4'-piperidin]-10-one
CID 131924102
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 136765985
(10S,15R)-19-methyl-13-[4-(1,2,4-triazol-1-yl)butanoyl]-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 164634664
(2S,4S)-4-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one
CID 59125305
N-[(2S,4S)-5-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-4-[(4-fluorophenyl)methyl]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]acetamide
CID 59125307
4-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-5-(4-phenylmethoxyphenyl)pentan-1-one
CID 72523926
1-[4-Cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-4-(methylamino)-5-(4-phenylmethoxyphenyl)pentan-1-one
CID 142826355
(4-phenoxyphenyl){1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methanone
CID 45236495
N-[[4-(4-fluorophenoxy)phenyl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 41711773

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The IUPAC name of 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one (CID 131898756) is 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one.
What is the SMILES notation for 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The canonical SMILES for 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one is O=C(CCn1cncn1)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O.
What is the InChIKey of 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
The InChIKey is NWZSEQVIVBFGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-24(8-12-31-19-27-18-29-31)30-13-9-26(10-14-30)17-21-4-2-6-23(16-21)34-22-5-1-3-20(15-22)7-11-28-25(26)33/h1-6,15-16,18-19H,7-14,17H2,(H,28,33).
What are the key properties of 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one?
1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one has a molecular weight of 459.55 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1,2,4-triazol-1-yl)propanoyl]spiro[2-oxa-10-azatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-12,4'-piperidine]-11-one is sourced from PubChem (CID 131898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).