8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

C28H29N5O2 — CID 136644102

IUPAC8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CC[C@@H](N)C4)c4ccccc4c3c12
InChIInChI=1S/C28H29N5O2/c1-17-15-30-27-23(17)24-21-5-2-3-6-22(21)33(13-4-12-32-14-11-19(29)16-32)28(35)25(24)26(31-27)18-7-9-20(34)10-8-18/h2-3,5-10,15,19,34H,4,11-14,16,29H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyIHYICPDFMGWPOM-LJQANCHMSA-N
MW467.57 g/mol
LogP4.14
Rot. Bonds5

About 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 136644102) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID136644102
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CC[C@@H](N)C4)c4ccccc4c3c12
InChIInChI=1S/C28H29N5O2/c1-17-15-30-27-23(17)24-21-5-2-3-6-22(21)33(13-4-12-32-14-11-19(29)16-32)28(35)25(24)26(31-27)18-7-9-20(34)10-8-18/h2-3,5-10,15,19,34H,4,11-14,16,29H2,1H3,(H,30,31)/t19-/m1/s1
InChIKeyIHYICPDFMGWPOM-LJQANCHMSA-N
XLogP4.14
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The IUPAC name of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 136644102) is 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.
What is the SMILES notation for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The canonical SMILES for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN4CC[C@@H](N)C4)c4ccccc4c3c12.
What is the InChIKey of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The InChIKey is IHYICPDFMGWPOM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-17-15-30-27-23(17)24-21-5-2-3-6-22(21)33(13-4-12-32-14-11-19(29)16-32)28(35)25(24)26(31-27)18-7-9-20(34)10-8-18/h2-3,5-10,15,19,34H,4,11-14,16,29H2,1H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 467.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(3R)-3-aminopyrrolidin-1-yl]propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).