[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate

C23H27N3O5 — CID 126686142

IUPAC[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCC(C)NCc1cc2cc3c(cc2n1C)C(C)CCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C23H27N3O5/c1-11(2)24-10-14-7-13-8-17-16(9-18(13)26(14)4)12(3)5-6-15-19(17)25-22(28)21(20(15)27)31-23(29)30/h7-9,11-12,24H,5-6,10H2,1-4H3,(H,29,30)(H2,25,27,28)
InChIKeyAVFVLXYAQYARAJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.84
Rot. Bonds4

About [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate

[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate (PubChem CID 126686142) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
PubChem CID126686142
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
SMILESCC(C)NCc1cc2cc3c(cc2n1C)C(C)CCc1c-3[nH]c(=O)c(OC(=O)O)c1O
InChIInChI=1S/C23H27N3O5/c1-11(2)24-10-14-7-13-8-17-16(9-18(13)26(14)4)12(3)5-6-15-19(17)25-22(28)21(20(15)27)31-23(29)30/h7-9,11-12,24H,5-6,10H2,1-4H3,(H,29,30)(H2,25,27,28)
InChIKeyAVFVLXYAQYARAJ-UHFFFAOYSA-N
XLogP3.84
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate with MolForge

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Related Compounds

[6-hydroxy-15-[(1-methoxypropan-2-ylamino)methyl]-14-methyl-4-oxo-10-oxa-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686221
[6-hydroxy-15-methyl-16-(methylaminomethyl)-4-oxo-3,15-diazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686037
[6-hydroxy-14-methyl-15-[[(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;dihydrochloride
CID 126686057
[6-hydroxy-15-[(2-hydroxyethylamino)methyl]-14-methyl-4-oxo-10-oxa-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686246
[15-(ethylaminomethyl)-6-hydroxy-8,14-dimethyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686008
[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686200
[14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686080
[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686237
6-hydroxy-14-methyl-15-[(2-methylpropylamino)methyl]-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71285223
9-[(cyclobutylamino)methyl]-4-hydroxy-8-methyl-2-oxo-5,6-dihydro-1H-indolo[6,5-h]quinoline-3-carboxylic acid;hydrochloride
CID 118865373
15-methyl-4-oxo-16-[(propan-2-ylamino)methyl]-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid;hydrochloride
CID 71282111
6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
CID 89423081

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The IUPAC name of [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate (CID 126686142) is [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The canonical SMILES for [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate is CC(C)NCc1cc2cc3c(cc2n1C)C(C)CCc1c-3[nH]c(=O)c(OC(=O)O)c1O.
What is the InChIKey of [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
The InChIKey is AVFVLXYAQYARAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-11(2)24-10-14-7-13-8-17-16(9-18(13)26(14)4)12(3)5-6-15-19(17)25-22(28)21(20(15)27)31-23(29)30/h7-9,11-12,24H,5-6,10H2,1-4H3,(H,29,30)(H2,25,27,28).
What are the key properties of [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate?
[6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate has a molecular weight of 425.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-10,14-dimethyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate is sourced from PubChem (CID 126686142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).