(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate

C21H21N5O10 — CID 135879964

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate
SMILESCc1oc(=O)oc1COC(=O)Nc1cc(=O)nc2c3c(n(C4OC(CO)C(O)C4(C)O)cc13)N=CN2
InChIInChI=1S/C21H21N5O10/c1-8-12(36-20(31)34-8)6-33-19(30)24-10-3-13(28)25-16-14-9(10)4-26(17(14)23-7-22-16)18-21(2,32)15(29)11(5-27)35-18/h3-4,7,11,15,18,27,29,32H,5-6H2,1-2H3,(H,24,30)(H,22,23,25,28)
InChIKeyHVKONZFWCOHPPF-UHFFFAOYSA-N
MW503.42 g/mol
LogP0.09
Rot. Bonds5

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate (PubChem CID 135879964) has the molecular formula C21H21N5O10 and a molecular weight of 503.42 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate
PubChem CID135879964
Molecular FormulaC21H21N5O10
Molecular Weight503.42 g/mol
Exact Mass503.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate
SMILESCc1oc(=O)oc1COC(=O)Nc1cc(=O)nc2c3c(n(C4OC(CO)C(O)C4(C)O)cc13)N=CN2
InChIInChI=1S/C21H21N5O10/c1-8-12(36-20(31)34-8)6-33-19(30)24-10-3-13(28)25-16-14-9(10)4-26(17(14)23-7-22-16)18-21(2,32)15(29)11(5-27)35-18/h3-4,7,11,15,18,27,29,32H,5-6H2,1-2H3,(H,24,30)(H,22,23,25,28)
InChIKeyHVKONZFWCOHPPF-UHFFFAOYSA-N
XLogP0.09
TPSA210.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate (CID 135879964) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate is Cc1oc(=O)oc1COC(=O)Nc1cc(=O)nc2c3c(n(C4OC(CO)C(O)C4(C)O)cc13)N=CN2.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate?
The InChIKey is HVKONZFWCOHPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O10/c1-8-12(36-20(31)34-8)6-33-19(30)24-10-3-13(28)25-16-14-9(10)4-26(17(14)23-7-22-16)18-21(2,32)15(29)11(5-27)35-18/h3-4,7,11,15,18,27,29,32H,5-6H2,1-2H3,(H,24,30)(H,22,23,25,28).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate has a molecular weight of 503.42 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[3-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamate is sourced from PubChem (CID 135879964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).