N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide

C41H44N4O5 — CID 176723323

IUPACN-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N[C@H]1CC2C(=O)[C@H](NC(=O)CN3CCCC3)CCNC(=O)c3ccccc3-c3cccc(c3)OC[C@@H]2C1
InChIInChI=1S/C41H44N4O5/c46-38(23-29-11-7-10-27-9-1-2-14-33(27)29)43-31-21-30-26-50-32-13-8-12-28(22-32)34-15-3-4-16-35(34)41(49)42-18-17-37(40(48)36(30)24-31)44-39(47)25-45-19-5-6-20-45/h1-4,7-16,22,30-31,36-37H,5-6,17-21,23-26H2,(H,42,49)(H,43,46)(H,44,47)/t30-,31+,36?,37+/m0/s1
InChIKeyWFQSRYLKIQENKK-NEPAWUQBSA-N
MW672.83 g/mol
LogP4.92
Rot. Bonds6

About N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide

N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide (PubChem CID 176723323) has the molecular formula C41H44N4O5 and a molecular weight of 672.83 g/mol. Its IUPAC name is N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide
PubChem CID176723323
Molecular FormulaC41H44N4O5
Molecular Weight672.83 g/mol
Exact Mass672.33
IUPAC NameN-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N[C@H]1CC2C(=O)[C@H](NC(=O)CN3CCCC3)CCNC(=O)c3ccccc3-c3cccc(c3)OC[C@@H]2C1
InChIInChI=1S/C41H44N4O5/c46-38(23-29-11-7-10-27-9-1-2-14-33(27)29)43-31-21-30-26-50-32-13-8-12-28(22-32)34-15-3-4-16-35(34)41(49)42-18-17-37(40(48)36(30)24-31)44-39(47)25-45-19-5-6-20-45/h1-4,7-16,22,30-31,36-37H,5-6,17-21,23-26H2,(H,42,49)(H,43,46)(H,44,47)/t30-,31+,36?,37+/m0/s1
InChIKeyWFQSRYLKIQENKK-NEPAWUQBSA-N
XLogP4.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide with MolForge

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Related Compounds

N-[(4S,6S,10S)-14-methyl-10-[(2-naphthalen-1-ylacetyl)amino]-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-6-yl]-2-(4-phenylphenyl)acetamide
CID 50996683
N-cyclohexyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 9046933
2-naphthalen-1-yl-N-piperidin-3-ylacetamide;hydrochloride
CID 119427587
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036
N-(3-methylcyclopentyl)-2-naphthalen-1-ylacetamide
CID 114549688
N-(3,4-dihydro-2H-chromen-4-yl)-2-naphthalen-1-ylacetamide
CID 18115215
N-cyclohexyl-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 68873162
N-[2-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide;hydrochloride
CID 119457551
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-methyl-2-[4-(naphthalen-1-ylmethylamino)piperidin-1-yl]acetamide;hydrochloride
CID 51079563
(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylacetamide
CID 32717261

Frequently Asked Questions

What is the IUPAC name of N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide (CID 176723323) is N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N[C@H]1CC2C(=O)[C@H](NC(=O)CN3CCCC3)CCNC(=O)c3ccccc3-c3cccc(c3)OC[C@@H]2C1.
What is the InChIKey of N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is WFQSRYLKIQENKK-NEPAWUQBSA-N. The full InChI is InChI=1S/C41H44N4O5/c46-38(23-29-11-7-10-27-9-1-2-14-33(27)29)43-31-21-30-26-50-32-13-8-12-28(22-32)34-15-3-4-16-35(34)41(49)42-18-17-37(40(48)36(30)24-31)44-39(47)25-45-19-5-6-20-45/h1-4,7-16,22,30-31,36-37H,5-6,17-21,23-26H2,(H,42,49)(H,43,46)(H,44,47)/t30-,31+,36?,37+/m0/s1.
What are the key properties of N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide?
N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 672.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(12R,16R,18R)-8,13-dioxo-12-[(2-pyrrolidin-1-ylacetyl)amino]-20-oxa-9-azatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaen-16-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 176723323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).