N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C25H30N8O — CID 58300011

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)CC1
InChIInChI=1S/C25H30N8O/c1-31(2)17-6-10-32(11-7-17)18-3-4-23(27-13-18)29-25-28-14-21-20-5-9-26-15-22(20)33(24(21)30-25)19-8-12-34-16-19/h3-5,9,13-15,17,19H,6-8,10-12,16H2,1-2H3,(H,27,28,29,30)/t19-/m0/s1
InChIKeyZRCAIZITNFGIGF-IBGZPJMESA-N
MW458.57 g/mol
LogP3.61
Rot. Bonds5

About N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300011) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58300011
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)CC1
InChIInChI=1S/C25H30N8O/c1-31(2)17-6-10-32(11-7-17)18-3-4-23(27-13-18)29-25-28-14-21-20-5-9-26-15-22(20)33(24(21)30-25)19-8-12-34-16-19/h3-5,9,13-15,17,19H,6-8,10-12,16H2,1-2H3,(H,27,28,29,30)/t19-/m0/s1
InChIKeyZRCAIZITNFGIGF-IBGZPJMESA-N
XLogP3.61
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300011) is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)CC1.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is ZRCAIZITNFGIGF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N8O/c1-31(2)17-6-10-32(11-7-17)18-3-4-23(27-13-18)29-25-28-14-21-20-5-9-26-15-22(20)33(24(21)30-25)19-8-12-34-16-19/h3-5,9,13-15,17,19H,6-8,10-12,16H2,1-2H3,(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 458.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3S)-oxolan-3-yl]-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 58300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).