8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H30N8 — CID 58300079

IUPAC8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21
InChIInChI=1S/C24H30N8/c1-4-16(2)32-21-15-26-10-7-19(21)20-14-28-24(30-23(20)32)29-22-6-5-18(13-27-22)31-11-8-17(25-3)9-12-31/h5-7,10,13-17,25H,4,8-9,11-12H2,1-3H3,(H,27,28,29,30)/t16-/m0/s1
InChIKeyQIQHZHDHJRCDDH-INIZCTEOSA-N
MW430.56 g/mol
LogP4.28
Rot. Bonds6

About 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300079) has the molecular formula C24H30N8 and a molecular weight of 430.56 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300079
Molecular FormulaC24H30N8
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21
InChIInChI=1S/C24H30N8/c1-4-16(2)32-21-15-26-10-7-19(21)20-14-28-24(30-23(20)32)29-22-6-5-18(13-27-22)31-11-8-17(25-3)9-12-31/h5-7,10,13-17,25H,4,8-9,11-12H2,1-3H3,(H,27,28,29,30)/t16-/m0/s1
InChIKeyQIQHZHDHJRCDDH-INIZCTEOSA-N
XLogP4.28
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300079) is 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21.
What is the InChIKey of 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is QIQHZHDHJRCDDH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N8/c1-4-16(2)32-21-15-26-10-7-19(21)20-14-28-24(30-23(20)32)29-22-6-5-18(13-27-22)31-11-8-17(25-3)9-12-31/h5-7,10,13-17,25H,4,8-9,11-12H2,1-3H3,(H,27,28,29,30)/t16-/m0/s1.
What are the key properties of 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 430.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-butan-2-yl]-N-[5-[4-(methylamino)piperidin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58300079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).