6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine

C19H25N5 — CID 67301773

IUPAC6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
SMILESNc1nc2c(c(N3CC[C@H](N)C3)n1)CCCCCc1ccccc1-2
InChIInChI=1S/C19H25N5/c20-14-10-11-24(12-14)18-16-9-3-1-2-6-13-7-4-5-8-15(13)17(16)22-19(21)23-18/h4-5,7-8,14H,1-3,6,9-12,20H2,(H2,21,22,23)/t14-/m0/s1
InChIKeyDSWMQMFPTLMZCE-AWEZNQCLSA-N
MW323.44 g/mol
LogP2.53
Rot. Bonds1

About 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine

6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine (PubChem CID 67301773) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine.

Molecular Properties

Compound Name6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
PubChem CID67301773
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine
SMILESNc1nc2c(c(N3CC[C@H](N)C3)n1)CCCCCc1ccccc1-2
InChIInChI=1S/C19H25N5/c20-14-10-11-24(12-14)18-16-9-3-1-2-6-13-7-4-5-8-15(13)17(16)22-19(21)23-18/h4-5,7-8,14H,1-3,6,9-12,20H2,(H2,21,22,23)/t14-/m0/s1
InChIKeyDSWMQMFPTLMZCE-AWEZNQCLSA-N
XLogP2.53
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine?
The IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine (CID 67301773) is 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine.
What is the SMILES notation for 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine?
The canonical SMILES for 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine is Nc1nc2c(c(N3CC[C@H](N)C3)n1)CCCCCc1ccccc1-2.
What is the InChIKey of 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine?
The InChIKey is DSWMQMFPTLMZCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5/c20-14-10-11-24(12-14)18-16-9-3-1-2-6-13-7-4-5-8-15(13)17(16)22-19(21)23-18/h4-5,7-8,14H,1-3,6,9-12,20H2,(H2,21,22,23)/t14-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine?
6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine has a molecular weight of 323.44 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopyrrolidin-1-yl]-3,5-diazatricyclo[11.4.0.02,7]heptadeca-1(17),2(7),3,5,13,15-hexaen-4-amine is sourced from PubChem (CID 67301773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).