(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

C25H41N7O6 — CID 146116363

IUPAC(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(C4CCN(C(C)C)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C25H41N7O6/c1-18(2)29-7-4-20(5-8-29)30-15-23(33)31-14-21(32-13-19(16-36-3)27-28-32)12-22(31)25(35)26-6-9-37-10-11-38-17-24(30)34/h13,18,20-22H,4-12,14-17H2,1-3H3,(H,26,35)/t21-,22-/m0/s1
InChIKeyHORIUEQEJFSYNJ-VXKWHMMOSA-N
MW535.65 g/mol
LogP-0.57
Rot. Bonds5

About (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

(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 (PubChem CID 146116363) has the molecular formula C25H41N7O6 and a molecular weight of 535.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116363
Molecular FormulaC25H41N7O6
Molecular Weight535.65 g/mol
Exact Mass535.31
IUPAC Name(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
SMILESCOCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(C4CCN(C(C)C)CC4)CC(=O)N3C2)nn1
InChIInChI=1S/C25H41N7O6/c1-18(2)29-7-4-20(5-8-29)30-15-23(33)31-14-21(32-13-19(16-36-3)27-28-32)12-22(31)25(35)26-6-9-37-10-11-38-17-24(30)34/h13,18,20-22H,4-12,14-17H2,1-3H3,(H,26,35)/t21-,22-/m0/s1
InChIKeyHORIUEQEJFSYNJ-VXKWHMMOSA-N
XLogP-0.57
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(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,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
(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
(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
N-[[1-(1-propan-2-ylpiperidin-4-yl)triazol-4-yl]methyl]propan-2-amine
CID 171743056
(1S,5S,7S,14S,15R,16R,17R)-12-[2-(cyclopentylamino)ethyl]-15,16,17-trihydroxy-7-[4-(phenoxymethyl)triazol-1-yl]-18-oxa-3,9,12-triazatricyclo[12.3.1.05,9]octadecane-4,10,13-trione
CID 154813215
(3R)-3-[4-(methoxymethyl)triazol-1-yl]piperidine
CID 129494266
(15S,16R)-16-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116434
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
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165155
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1cn([C@H]2C[C@H]3C(=O)NCCOCCOCC(=O)N(C4CCN(C(C)C)CC4)CC(=O)N3C2)nn1.
What is the InChIKey of (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?
The InChIKey is HORIUEQEJFSYNJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H41N7O6/c1-18(2)29-7-4-20(5-8-29)30-15-23(33)31-14-21(32-13-19(16-36-3)27-28-32)12-22(31)25(35)26-6-9-37-10-11-38-17-24(30)34/h13,18,20-22H,4-12,14-17H2,1-3H3,(H,26,35)/t21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.65 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).