pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

C21H25N3O — CID 4047915

IUPACpyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCCC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C21H25N3O/c1-19(2)20(3)10-11-21(19,18(25)24-12-6-7-13-24)17-16(20)22-14-8-4-5-9-15(14)23-17/h4-5,8-9H,6-7,10-13H2,1-3H3
InChIKeyHPUAFMAOKCVDKI-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.58
Rot. Bonds1

About pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (PubChem CID 4047915) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
PubChem CID4047915
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Namepyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCCC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C21H25N3O/c1-19(2)20(3)10-11-21(19,18(25)24-12-6-7-13-24)17-16(20)22-14-8-4-5-9-15(14)23-17/h4-5,8-9H,6-7,10-13H2,1-3H3
InChIKeyHPUAFMAOKCVDKI-UHFFFAOYSA-N
XLogP3.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2957793
CID 3159359
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CID 2955751
CID 2955751
CID 2960184
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CID 2949857
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CID 2973054
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CID 2973002
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CID 2959662
CID 2959662

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The IUPAC name of pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (CID 4047915) is pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.
What is the SMILES notation for pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The canonical SMILES for pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCCC3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The InChIKey is HPUAFMAOKCVDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-19(2)20(3)10-11-21(19,18(25)24-12-6-7-13-24)17-16(20)22-14-8-4-5-9-15(14)23-17/h4-5,8-9H,6-7,10-13H2,1-3H3.
What are the key properties of pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone has a molecular weight of 335.45 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is sourced from PubChem (CID 4047915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).