methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen

C30H34N4O5 — CID 171107714

About methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen

methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen (PubChem CID 171107714) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen.

Molecular Properties

• Compound Name: methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen
• PubChem CID: 171107714
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen
• SMILES: CNC(=O)OC.CO.C[C@@]12CCC[C@@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.[H][H]
• InChI: InChI=1S/C26H21N3O2.C3H7NO2.CH4O.H2/c1-26-12-6-11-19(31-26)28-17-9-4-2-7-14(17)21-22-16(13-27-25(22)30)20-15-8-3-5-10-18(15)29(26)24(20)23(21)28;1-4-3(5)6-2;1-2;/h2-5,7-10,19H,6,11-13H2,1H3,(H,27,30);1-2H3,(H,4,5);2H,1H3;1H/t19-,26+;;;/m1.../s1
• InChIKey: RXXXINCLIFEXQJ-PMGANCHJSA-N
• XLogP: 5.36
• TPSA: 106.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen?

The IUPAC name of methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen (CID 171107714) is methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen.

What is the SMILES notation for methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen?

The canonical SMILES for methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen is CNC(=O)OC.CO.C[C@@]12CCC[C@@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.[H][H].

What is the InChIKey of methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen?

The InChIKey is RXXXINCLIFEXQJ-PMGANCHJSA-N. The full InChI is InChI=1S/C26H21N3O2.C3H7NO2.CH4O.H2/c1-26-12-6-11-19(31-26)28-17-9-4-2-7-14(17)21-22-16(13-27-25(22)30)20-15-8-3-5-10-18(15)29(26)24(20)23(21)28;1-4-3(5)6-2;1-2;/h2-5,7-10,19H,6,11-13H2,1H3,(H,27,30);1-2H3,(H,4,5);2H,1H3;1H/t19-,26+;;;/m1.../s1.

What are the key properties of methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen?

methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen has a molecular weight of 530.63 g/mol, XLogP of 5.36, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl N-methylcarbamate;(2S,6R)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;molecular hydrogen is sourced from PubChem (CID 171107714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).