tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine

C29H40N6O4 — CID 155731752

IUPACtert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine
SMILESCC.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3.COCc1ccccn1
InChIInChI=1S/C20H25N5O3.C7H9NO.C2H6/c1-20(2,3)28-19(27)24-9-7-16-15(13-24)17-18(26)23(10-11-25(17)22-16)12-14-6-4-5-8-21-14;1-9-6-7-4-2-3-5-8-7;1-2/h4-6,8H,7,9-13H2,1-3H3;2-5H,6H2,1H3;1-2H3
InChIKeyYWIFBKQWVSGSTB-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine

tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine (PubChem CID 155731752) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine
PubChem CID155731752
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Nametert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine
SMILESCC.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3.COCc1ccccn1
InChIInChI=1S/C20H25N5O3.C7H9NO.C2H6/c1-20(2,3)28-19(27)24-9-7-16-15(13-24)17-18(26)23(10-11-25(17)22-16)12-14-6-4-5-8-21-14;1-9-6-7-4-2-3-5-8-7;1-2/h4-6,8H,7,9-13H2,1-3H3;2-5H,6H2,1H3;1-2H3
InChIKeyYWIFBKQWVSGSTB-UHFFFAOYSA-N
XLogP4.48
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine with MolForge

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Related Compounds

12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 166018743
tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
CID 155731726
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173976
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342780
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155266873
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 8-carbamoyl-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
CID 155350427
12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine?
The IUPAC name of tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine (CID 155731752) is tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine.
What is the SMILES notation for tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine?
The canonical SMILES for tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine is CC.CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(=O)N(Cc1ccccn1)CC3.COCc1ccccn1.
What is the InChIKey of tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine?
The InChIKey is YWIFBKQWVSGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3.C7H9NO.C2H6/c1-20(2,3)28-19(27)24-9-7-16-15(13-24)17-18(26)23(10-11-25(17)22-16)12-14-6-4-5-8-21-14;1-9-6-7-4-2-3-5-8-7;1-2/h4-6,8H,7,9-13H2,1-3H3;2-5H,6H2,1H3;1-2H3.
What are the key properties of tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine?
tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine has a molecular weight of 536.68 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylate;ethane;2-(methoxymethyl)pyridine is sourced from PubChem (CID 155731752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).