benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate

C27H30N2O5 — CID 146167676

IUPACbenzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H]1C[C@@H]2[C@@H](OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O5/c1-3-33-25(30)16-29-23-12-8-7-11-20(23)21-13-19-14-22(26(21)29)24(32-2)15-28(19)27(31)34-17-18-9-5-4-6-10-18/h4-12,19,22,24H,3,13-17H2,1-2H3/t19-,22+,24-/m0/s1
InChIKeyPUJBKYIPGZHWOB-KWOQKUFVSA-N
MW462.55 g/mol
LogP4.27
Rot. Bonds6

About benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate

benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate (PubChem CID 146167676) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
PubChem CID146167676
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namebenzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate
SMILESCCOC(=O)Cn1c2c(c3ccccc31)C[C@H]1C[C@@H]2[C@@H](OC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O5/c1-3-33-25(30)16-29-23-12-8-7-11-20(23)21-13-19-14-22(26(21)29)24(32-2)15-28(19)27(31)34-17-18-9-5-4-6-10-18/h4-12,19,22,24H,3,13-17H2,1-2H3/t19-,22+,24-/m0/s1
InChIKeyPUJBKYIPGZHWOB-KWOQKUFVSA-N
XLogP4.27
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate with MolForge

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Related Compounds

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CID 146167674
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CID 168975628
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
benzyl 3-methoxy-2-(methylcarbamoyl)azetidine-1-carboxylate
CID 69328945
benzyl 5-[3-(2-ethoxy-2-oxoethyl)-4-oxoquinazolin-6-yl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 59238175
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
CID 150120130
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate?
The IUPAC name of benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate (CID 146167676) is benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate.
What is the SMILES notation for benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate?
The canonical SMILES for benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate is CCOC(=O)Cn1c2c(c3ccccc31)C[C@H]1C[C@@H]2[C@@H](OC)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate?
The InChIKey is PUJBKYIPGZHWOB-KWOQKUFVSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-33-25(30)16-29-23-12-8-7-11-20(23)21-13-19-14-22(26(21)29)24(32-2)15-28(19)27(31)34-17-18-9-5-4-6-10-18/h4-12,19,22,24H,3,13-17H2,1-2H3/t19-,22+,24-/m0/s1.
What are the key properties of benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate?
benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,12R,15R)-3-(2-ethoxy-2-oxoethyl)-15-methoxy-3,13-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carboxylate is sourced from PubChem (CID 146167676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).