(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H23N9O — CID 176650886

IUPAC(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc([N+]#[C-])c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CC(C)([N+]#[C-])C5)nc4)nc3c12
InChIInChI=1S/C28H23N9O/c1-27(31-3)13-28(29,14-27)26-32-11-15(12-33-26)18-8-9-37-24(34-18)22-17-10-20(23(22)35-37)36(4)25(38)16-6-5-7-19(30-2)21(16)17/h5-9,11-12,17,20H,10,13-14,29H2,1,4H3/t17-,20-,27?,28?/m1/s1/i4D3
InChIKeyBBJMZGXWENMNLY-FONNJWEUSA-N
MW504.57 g/mol
LogP4.03
Rot. Bonds3

About (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176650886) has the molecular formula C28H23N9O and a molecular weight of 504.57 g/mol. Its IUPAC name is (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176650886
Molecular FormulaC28H23N9O
Molecular Weight504.57 g/mol
Exact Mass504.22
IUPAC Name(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc([N+]#[C-])c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CC(C)([N+]#[C-])C5)nc4)nc3c12
InChIInChI=1S/C28H23N9O/c1-27(31-3)13-28(29,14-27)26-32-11-15(12-33-26)18-8-9-37-24(34-18)22-17-10-20(23(22)35-37)36(4)25(38)16-6-5-7-19(30-2)21(16)17/h5-9,11-12,17,20H,10,13-14,29H2,1,4H3/t17-,20-,27?,28?/m1/s1/i4D3
InChIKeyBBJMZGXWENMNLY-FONNJWEUSA-N
XLogP4.03
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176650886) is (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is [2H]C([2H])([2H])N1C(=O)c2cccc([N+]#[C-])c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CC(C)([N+]#[C-])C5)nc4)nc3c12.
What is the InChIKey of (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is BBJMZGXWENMNLY-FONNJWEUSA-N. The full InChI is InChI=1S/C28H23N9O/c1-27(31-3)13-28(29,14-27)26-32-11-15(12-33-26)18-8-9-37-24(34-18)22-17-10-20(23(22)35-37)36(4)25(38)16-6-5-7-19(30-2)21(16)17/h5-9,11-12,17,20H,10,13-14,29H2,1,4H3/t17-,20-,27?,28?/m1/s1/i4D3.
What are the key properties of (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 504.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[2-(1-amino-3-isocyano-3-methylcyclobutyl)pyrimidin-5-yl]-18-isocyano-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176650886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).