5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

C25H23N5O2 — CID 136644100

IUPAC5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CC[C@@H](N)C5)ccc4c3c12
InChIInChI=1S/C25H23N5O2/c1-13-11-27-24-20(13)21-18-7-4-16(30-9-8-15(26)12-30)10-19(18)28-25(32)22(21)23(29-24)14-2-5-17(31)6-3-14/h2-7,10-11,15,31H,8-9,12,26H2,1H3,(H,27,29)(H,28,32)/t15-/m1/s1
InChIKeyPOTOFFQPDAYUTC-OAHLLOKOSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds2

About 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one

5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 136644100) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID136644100
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CC[C@@H](N)C5)ccc4c3c12
InChIInChI=1S/C25H23N5O2/c1-13-11-27-24-20(13)21-18-7-4-16(30-9-8-15(26)12-30)10-19(18)28-25(32)22(21)23(29-24)14-2-5-17(31)6-3-14/h2-7,10-11,15,31H,8-9,12,26H2,1H3,(H,27,29)(H,28,32)/t15-/m1/s1
InChIKeyPOTOFFQPDAYUTC-OAHLLOKOSA-N
XLogP3.78
TPSA111.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 136644100) is 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)[nH]c4cc(N5CC[C@@H](N)C5)ccc4c3c12.
What is the InChIKey of 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is POTOFFQPDAYUTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-13-11-27-24-20(13)21-18-7-4-16(30-9-8-15(26)12-30)10-19(18)28-25(32)22(21)23(29-24)14-2-5-17(31)6-3-14/h2-7,10-11,15,31H,8-9,12,26H2,1H3,(H,27,29)(H,28,32)/t15-/m1/s1.
What are the key properties of 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 425.49 g/mol, XLogP of 3.78, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopyrrolidin-1-yl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).