formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

C30H32N8O3 — CID 145271995

IUPACformamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
SMILESCOc1ccc(Cn2cnc(-c3ccc(-c4nc5cc(N6CCCC6)cc6c5n4CCCO6)nc3)n2)cc1.NC=O
InChIInChI=1S/C29H29N7O2.CH3NO/c1-37-23-8-5-20(6-9-23)18-35-19-31-28(33-35)21-7-10-24(30-17-21)29-32-25-15-22(34-11-2-3-12-34)16-26-27(25)36(29)13-4-14-38-26;2-1-3/h5-10,15-17,19H,2-4,11-14,18H2,1H3;1H,(H2,2,3)
InChIKeyBHCXVGOLTIEEDO-UHFFFAOYSA-N
MW552.64 g/mol
LogP3.90
Rot. Bonds6

About formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene

formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene (PubChem CID 145271995) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene.

Molecular Properties

Compound Nameformamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
PubChem CID145271995
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Nameformamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
SMILESCOc1ccc(Cn2cnc(-c3ccc(-c4nc5cc(N6CCCC6)cc6c5n4CCCO6)nc3)n2)cc1.NC=O
InChIInChI=1S/C29H29N7O2.CH3NO/c1-37-23-8-5-20(6-9-23)18-35-19-31-28(33-35)21-7-10-24(30-17-21)29-32-25-15-22(34-11-2-3-12-34)16-26-27(25)36(29)13-4-14-38-26;2-1-3/h5-10,15-17,19H,2-4,11-14,18H2,1H3;1H,(H2,2,3)
InChIKeyBHCXVGOLTIEEDO-UHFFFAOYSA-N
XLogP3.90
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene?
The IUPAC name of formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene (CID 145271995) is formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene.
What is the SMILES notation for formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene?
The canonical SMILES for formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene is COc1ccc(Cn2cnc(-c3ccc(-c4nc5cc(N6CCCC6)cc6c5n4CCCO6)nc3)n2)cc1.NC=O.
What is the InChIKey of formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene?
The InChIKey is BHCXVGOLTIEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2.CH3NO/c1-37-23-8-5-20(6-9-23)18-35-19-31-28(33-35)21-7-10-24(30-17-21)29-32-25-15-22(34-11-2-3-12-34)16-26-27(25)36(29)13-4-14-38-26;2-1-3/h5-10,15-17,19H,2-4,11-14,18H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene?
formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene has a molecular weight of 552.64 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;2-[5-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-pyrrolidin-1-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene is sourced from PubChem (CID 145271995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).