(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C30H31N5O4 — CID 91476567

IUPAC(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)OCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1
InChIInChI=1S/C30H31N5O4/c1-32(2)12-13-33(3)29(37)39-17-30(38)15-34-21-10-6-4-8-18(21)23-20-14-31-28(36)25(20)24-19-9-5-7-11-22(19)35(16-30)27(24)26(23)34/h4-11,14,31,36,38H,12-13,15-17H2,1-3H3
InChIKeyHREGWNQIDWAKNG-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.46
Rot. Bonds5

About (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate

(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 91476567) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID91476567
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
SMILESCN(C)CCN(C)C(=O)OCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1
InChIInChI=1S/C30H31N5O4/c1-32(2)12-13-33(3)29(37)39-17-30(38)15-34-21-10-6-4-8-18(21)23-20-14-31-28(36)25(20)24-19-9-5-7-11-22(19)35(16-30)27(24)26(23)34/h4-11,14,31,36,38H,12-13,15-17H2,1-3H3
InChIKeyHREGWNQIDWAKNG-UHFFFAOYSA-N
XLogP4.46
TPSA98.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The IUPAC name of (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 91476567) is (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate.
What is the SMILES notation for (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The canonical SMILES for (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate is CN(C)CCN(C)C(=O)OCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1.
What is the InChIKey of (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is HREGWNQIDWAKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-32(2)12-13-33(3)29(37)39-17-30(38)15-34-21-10-6-4-8-18(21)23-20-14-31-28(36)25(20)24-19-9-5-7-11-22(19)35(16-30)27(24)26(23)34/h4-11,14,31,36,38H,12-13,15-17H2,1-3H3.
What are the key properties of (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate?
(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 525.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 91476567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).