methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate

C34H42N4O6 — CID 164695639

IUPACmethyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCCN(C(=O)c2ccc3c(c2)CCCO3)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C34H42N4O6/c1-42-32(40)12-5-11-31(39)36-16-2-3-17-38(34(41)28-13-14-30-26(24-28)9-6-22-44-30)18-7-23-43-29-10-4-8-27(25-29)33-35-15-19-37(33)21-20-36/h4,8,10,13-15,19,24-25H,2-3,5-7,9,11-12,16-18,20-23H2,1H3
InChIKeyIDSGEGLMKQNIJI-UHFFFAOYSA-N
MW602.73 g/mol
LogP4.75
Rot. Bonds5

About methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate

methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate (PubChem CID 164695639) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
PubChem CID164695639
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Namemethyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCCCN(C(=O)c2ccc3c(c2)CCCO3)CCCOc2cccc(c2)-c2nccn2CC1
InChIInChI=1S/C34H42N4O6/c1-42-32(40)12-5-11-31(39)36-16-2-3-17-38(34(41)28-13-14-30-26(24-28)9-6-22-44-30)18-7-23-43-29-10-4-8-27(25-29)33-35-15-19-37(33)21-20-36/h4,8,10,13-15,19,24-25H,2-3,5-7,9,11-12,16-18,20-23H2,1H3
InChIKeyIDSGEGLMKQNIJI-UHFFFAOYSA-N
XLogP4.75
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-(1,3-oxazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 164688846
5-[14-(3-pyridin-4-ylpropanoyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]pyridine-2-carbonitrile
CID 164696258
[10-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-(oxolan-2-yl)methanone
CID 164690850
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
3-fluoro-4-[14-[3-(2-oxo-1-pyridinyl)propanoyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-9-carbonyl]benzonitrile
CID 162626676
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 162636647
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
1-[14-(5-phenyl-1,2-oxazole-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-pyridin-3-ylethanone
CID 162629420
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
4-(3,4-dihydro-2H-chromene-6-carbonyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110813648

Frequently Asked Questions

What is the IUPAC name of methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate (CID 164695639) is methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCCCN(C(=O)c2ccc3c(c2)CCCO3)CCCOc2cccc(c2)-c2nccn2CC1.
What is the InChIKey of methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate?
The InChIKey is IDSGEGLMKQNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-42-32(40)12-5-11-31(39)36-16-2-3-17-38(34(41)28-13-14-30-26(24-28)9-6-22-44-30)18-7-23-43-29-10-4-8-27(25-29)33-35-15-19-37(33)21-20-36/h4,8,10,13-15,19,24-25H,2-3,5-7,9,11-12,16-18,20-23H2,1H3.
What are the key properties of methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate?
methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate has a molecular weight of 602.73 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate is sourced from PubChem (CID 164695639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).