(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione

C27H43N7O6 — CID 146116306

IUPAC(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
SMILESCC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N4CCN(C5CCOCC5)C[C@H]4C(=O)N3C2)nn1
InChIInChI=1S/C27H43N7O6/c1-27(2,3)23-17-34(30-29-23)20-14-21-25(36)28-6-11-39-12-13-40-18-24(35)32-8-7-31(19-4-9-38-10-5-19)16-22(32)26(37)33(21)15-20/h17,19-22H,4-16,18H2,1-3H3,(H,28,36)/t20-,21-,22-/m0/s1
InChIKeyQKAPWXOYCYMNFX-FKBYEOEOSA-N
MW561.68 g/mol
LogP-0.43
Rot. Bonds2

About (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione

(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione (PubChem CID 146116306) has the molecular formula C27H43N7O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione.

Molecular Properties

Compound Name(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
PubChem CID146116306
Molecular FormulaC27H43N7O6
Molecular Weight561.68 g/mol
Exact Mass561.33
IUPAC Name(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
SMILESCC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N4CCN(C5CCOCC5)C[C@H]4C(=O)N3C2)nn1
InChIInChI=1S/C27H43N7O6/c1-27(2,3)23-17-34(30-29-23)20-14-21-25(36)28-6-11-39-12-13-40-18-24(35)32-8-7-31(19-4-9-38-10-5-19)16-22(32)26(37)33(21)15-20/h17,19-22H,4-16,18H2,1-3H3,(H,28,36)/t20-,21-,22-/m0/s1
InChIKeyQKAPWXOYCYMNFX-FKBYEOEOSA-N
XLogP-0.43
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione with MolForge

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Related Compounds

(1S,5S,7S)-21-(4,4-difluorocyclohexyl)-5-[4-(phenoxymethyl)triazol-1-yl]-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione
CID 146116314
(16S,18S)-18-(4-tert-butyltriazol-1-yl)-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116393
(15S,17S)-17-[4-(methoxymethyl)triazol-1-yl]-4-(1-propan-2-ylpiperidin-4-yl)-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116363
(16S,18S)-1'-benzyl-18-[4-(methoxymethyl)triazol-1-yl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116385
(16S,18S)-18-[4-(methoxymethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116395
(1S,8S,13R,14S,18S,19R,20R,21R)-13-[4-(4-fluorophenyl)triazol-1-yl]-19,20,21-trihydroxy-6-(oxan-4-yl)-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 154813235
(4S)-4-(4-tert-butyltriazol-1-yl)-1,2-oxazolidine
CID 165448218
(1S,8S,13R,14S,18S,19R,20R,21R)-19,20,21-trihydroxy-6-(oxan-4-yl)-13-[4-(phenoxymethyl)triazol-1-yl]-22-oxa-3,6,10,16-tetrazatetracyclo[16.3.1.03,8.010,14]docosane-2,9,15-trione
CID 146116411
4-(4-tert-butyltriazol-1-yl)-1-pentylpiperidine
CID 46996048
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
CID 146116268
N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116339
N-[2-[(15R,17R)-17-(dimethylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]benzamide
CID 154813272

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The IUPAC name of (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione (CID 146116306) is (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione.
What is the SMILES notation for (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The canonical SMILES for (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione is CC(C)(C)c1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N4CCN(C5CCOCC5)C[C@H]4C(=O)N3C2)nn1.
What is the InChIKey of (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
The InChIKey is QKAPWXOYCYMNFX-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H43N7O6/c1-27(2,3)23-17-34(30-29-23)20-14-21-25(36)28-6-11-39-12-13-40-18-24(35)32-8-7-31(19-4-9-38-10-5-19)16-22(32)26(37)33(21)15-20/h17,19-22H,4-16,18H2,1-3H3,(H,28,36)/t20-,21-,22-/m0/s1.
What are the key properties of (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione?
(1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione has a molecular weight of 561.68 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-5-(4-tert-butyltriazol-1-yl)-21-(oxan-4-yl)-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosane-2,8,17-trione is sourced from PubChem (CID 146116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).