methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate

C30H35N5O3 — CID 143397877

IUPACmethyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CC1Nc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C30H35N5O3/c1-21(2)30(29(37)38-3)19-25(30)32-28-23-11-7-8-12-24(23)31-26(33-28)20-34-15-17-35(18-16-34)27(36)14-13-22-9-5-4-6-10-22/h4-14,21,25H,15-20H2,1-3H3,(H,31,32,33)/b14-13+
InChIKeyGJDCQIDCEQVVGD-BUHFOSPRSA-N
MW513.64 g/mol
LogP3.99
Rot. Bonds8

About methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate

methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 143397877) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate
PubChem CID143397877
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Namemethyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(C)C)CC1Nc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C30H35N5O3/c1-21(2)30(29(37)38-3)19-25(30)32-28-23-11-7-8-12-24(23)31-26(33-28)20-34-15-17-35(18-16-34)27(36)14-13-22-9-5-4-6-10-22/h4-14,21,25H,15-20H2,1-3H3,(H,31,32,33)/b14-13+
InChIKeyGJDCQIDCEQVVGD-BUHFOSPRSA-N
XLogP3.99
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate (CID 143397877) is methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate is COC(=O)C1(C(C)C)CC1Nc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate?
The InChIKey is GJDCQIDCEQVVGD-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-21(2)30(29(37)38-3)19-25(30)32-28-23-11-7-8-12-24(23)31-26(33-28)20-34-15-17-35(18-16-34)27(36)14-13-22-9-5-4-6-10-22/h4-14,21,25H,15-20H2,1-3H3,(H,31,32,33)/b14-13+.
What are the key properties of methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate?
methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-1-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 143397877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).