formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

C20H25N3O7 — CID 171712199

IUPACformic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4COC[C@H](C3)N(CC(=O)O)C4)cc12.O=CO
InChIInChI=1S/C19H23N3O5.CH2O2/c1-26-17-4-2-3-15-14(17)5-16(20-15)19(25)22-7-12-6-21(9-18(23)24)13(8-22)11-27-10-12;2-1-3/h2-5,12-13,20H,6-11H2,1H3,(H,23,24);1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyNCEIAMDRMJSJED-KZCZEQIWSA-N
MW419.43 g/mol
LogP0.73
Rot. Bonds4

About formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid

formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (PubChem CID 171712199) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.

Molecular Properties

Compound Nameformic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
PubChem CID171712199
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Nameformic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4COC[C@H](C3)N(CC(=O)O)C4)cc12.O=CO
InChIInChI=1S/C19H23N3O5.CH2O2/c1-26-17-4-2-3-15-14(17)5-16(20-15)19(25)22-7-12-6-21(9-18(23)24)13(8-22)11-27-10-12;2-1-3/h2-5,12-13,20H,6-11H2,1H3,(H,23,24);1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyNCEIAMDRMJSJED-KZCZEQIWSA-N
XLogP0.73
TPSA132.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-1H-indol-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 138496983
2-[(1S,5R)-7-[2-(1H-indol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 135096288
(4-methoxy-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853167
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 136587475
2-[(1S,5S)-9-[(2,3,4-trimethoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164696278
1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carboxamide
CID 175458520
1-acetyl-4-(4-methoxy-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 110086604
4-methoxy-1H-indole-2-carbonyl chloride
CID 53404354
N-[(2S)-1-cyclopropyl-3-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167238193
[3,3-di(propan-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 158732514
(2-amino-3-ethyl-2-propan-2-ylazetidin-1-yl)-(4-methoxy-1H-indol-2-yl)methanone
CID 166749535
(2S,4S)-N-[(2S)-1-hydroxy-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide
CID 163931512

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The IUPAC name of formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid (CID 171712199) is formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid.
What is the SMILES notation for formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The canonical SMILES for formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is COc1cccc2[nH]c(C(=O)N3C[C@@H]4COC[C@H](C3)N(CC(=O)O)C4)cc12.O=CO.
What is the InChIKey of formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
The InChIKey is NCEIAMDRMJSJED-KZCZEQIWSA-N. The full InChI is InChI=1S/C19H23N3O5.CH2O2/c1-26-17-4-2-3-15-14(17)5-16(20-15)19(25)22-7-12-6-21(9-18(23)24)13(8-22)11-27-10-12;2-1-3/h2-5,12-13,20H,6-11H2,1H3,(H,23,24);1H,(H,2,3)/t12-,13+;/m1./s1.
What are the key properties of formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid?
formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid has a molecular weight of 419.43 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid is sourced from PubChem (CID 171712199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).