20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C27H28N2O7 — CID 172915109

IUPAC20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCN4CCC[C@@H]4CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C27H28N2O7/c1-33-20-9-16-19(12-21(20)34-2)27(32)29(8-4-7-28-6-3-5-15(28)13-30)25-17-10-22-23(36-14-35-22)11-18(17)26(31)24(16)25/h9-12,15,30H,3-8,13-14H2,1-2H3/t15-/m1/s1
InChIKeyIYSJPMMWYZVAHU-OAHLLOKOSA-N
MW492.53 g/mol
LogP2.81
Rot. Bonds7

About 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 172915109) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID172915109
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESCOc1cc2c3c(n(CCCN4CCC[C@@H]4CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2
InChIInChI=1S/C27H28N2O7/c1-33-20-9-16-19(12-21(20)34-2)27(32)29(8-4-7-28-6-3-5-15(28)13-30)25-17-10-22-23(36-14-35-22)11-18(17)26(31)24(16)25/h9-12,15,30H,3-8,13-14H2,1-2H3/t15-/m1/s1
InChIKeyIYSJPMMWYZVAHU-OAHLLOKOSA-N
XLogP2.81
TPSA99.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 172915109) is 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c3c(n(CCCN4CCC[C@@H]4CO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.
What is the InChIKey of 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is IYSJPMMWYZVAHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-33-20-9-16-19(12-21(20)34-2)27(32)29(8-4-7-28-6-3-5-15(28)13-30)25-17-10-22-23(36-14-35-22)11-18(17)26(31)24(16)25/h9-12,15,30H,3-8,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 492.53 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 172915109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).