methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate

C22H26N4O3S — CID 10646103

IUPACmethyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate
SMILESCCN(CC)CCn1nc2c3c(c(CNC(=O)OC)ccc31)Sc1ccc(O)cc1-2
InChIInChI=1S/C22H26N4O3S/c1-4-25(5-2)10-11-26-17-8-6-14(13-23-22(28)29-3)21-19(17)20(24-26)16-12-15(27)7-9-18(16)30-21/h6-9,12,27H,4-5,10-11,13H2,1-3H3,(H,23,28)
InChIKeyDRAPHKVRKJFUQE-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.07
Rot. Bonds7

About methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate

methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate (PubChem CID 10646103) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate
PubChem CID10646103
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namemethyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate
SMILESCCN(CC)CCn1nc2c3c(c(CNC(=O)OC)ccc31)Sc1ccc(O)cc1-2
InChIInChI=1S/C22H26N4O3S/c1-4-25(5-2)10-11-26-17-8-6-14(13-23-22(28)29-3)21-19(17)20(24-26)16-12-15(27)7-9-18(16)30-21/h6-9,12,27H,4-5,10-11,13H2,1-3H3,(H,23,28)
InChIKeyDRAPHKVRKJFUQE-UHFFFAOYSA-N
XLogP4.07
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate?
The IUPAC name of methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate (CID 10646103) is methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate is CCN(CC)CCn1nc2c3c(c(CNC(=O)OC)ccc31)Sc1ccc(O)cc1-2.
What is the InChIKey of methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate?
The InChIKey is DRAPHKVRKJFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-25(5-2)10-11-26-17-8-6-14(13-23-22(28)29-3)21-19(17)20(24-26)16-12-15(27)7-9-18(16)30-21/h6-9,12,27H,4-5,10-11,13H2,1-3H3,(H,23,28).
What are the key properties of methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate?
methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate has a molecular weight of 426.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[14-[2-(diethylamino)ethyl]-4-hydroxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]carbamate is sourced from PubChem (CID 10646103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).