acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate

C47H59FN8O7 — CID 178153694

IUPACacetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate
SMILESC/C=C(/C)F.C=C(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC.CC#N
InChIInChI=1S/C39H43N7O7.C4H7F.C2H3N.C2H6/c1-26-7-4-8-28-9-5-11-34(35(26)28)45-18-16-32-33(23-45)40-38(51-25-30-10-6-17-42(30)3)41-36(32)43-19-21-44(22-20-43)37(47)27(2)24-52-39(48)53-31-14-12-29(13-15-31)46(49)50;1-3-4(2)5;1-2-3;1-2/h4-5,7-9,11-15,30H,2,6,10,16-25H2,1,3H3;3H,1-2H3;1H3;1-2H3/b;4-3-;;
InChIKeyMWAPVRDXWCNFEQ-MECAPONASA-N
MW867.04 g/mol
LogP8.74
Rot. Bonds10

About acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate

acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate (PubChem CID 178153694) has the molecular formula C47H59FN8O7 and a molecular weight of 867.04 g/mol. Its IUPAC name is acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Nameacetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate
PubChem CID178153694
Molecular FormulaC47H59FN8O7
Molecular Weight867.04 g/mol
Exact Mass866.45
IUPAC Nameacetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate
SMILESC/C=C(/C)F.C=C(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC.CC#N
InChIInChI=1S/C39H43N7O7.C4H7F.C2H3N.C2H6/c1-26-7-4-8-28-9-5-11-34(35(26)28)45-18-16-32-33(23-45)40-38(51-25-30-10-6-17-42(30)3)41-36(32)43-19-21-44(22-20-43)37(47)27(2)24-52-39(48)53-31-14-12-29(13-15-31)46(49)50;1-3-4(2)5;1-2-3;1-2/h4-5,7-9,11-15,30H,2,6,10,16-25H2,1,3H3;3H,1-2H3;1H3;1-2H3/b;4-3-;;
InChIKeyMWAPVRDXWCNFEQ-MECAPONASA-N
XLogP8.74
TPSA167.50 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.04
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate?
The IUPAC name of acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate (CID 178153694) is acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate.
What is the SMILES notation for acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate?
The canonical SMILES for acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate is C/C=C(/C)F.C=C(COC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CC.CC#N.
What is the InChIKey of acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate?
The InChIKey is MWAPVRDXWCNFEQ-MECAPONASA-N. The full InChI is InChI=1S/C39H43N7O7.C4H7F.C2H3N.C2H6/c1-26-7-4-8-28-9-5-11-34(35(26)28)45-18-16-32-33(23-45)40-38(51-25-30-10-6-17-42(30)3)41-36(32)43-19-21-44(22-20-43)37(47)27(2)24-52-39(48)53-31-14-12-29(13-15-31)46(49)50;1-3-4(2)5;1-2-3;1-2/h4-5,7-9,11-15,30H,2,6,10,16-25H2,1,3H3;3H,1-2H3;1H3;1-2H3/b;4-3-;;.
What are the key properties of acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate?
acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate has a molecular weight of 867.04 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane;(Z)-2-fluorobut-2-ene;2-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]prop-2-enyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 178153694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).