tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

C43H49N7O6 — CID 140851723

IUPACtert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CN(C(=O)OC(C)(C)C)C4(CC4)CO3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H49N7O6/c1-42(2,3)56-41(52)50-25-33(55-29-43(50)18-19-43)28-53-39-45-36-26-47(37-16-10-14-31-13-8-9-15-34(31)37)20-17-35(36)38(46-39)48-21-22-49(32(24-48)23-44-4)40(51)54-27-30-11-6-5-7-12-30/h5-16,32-33H,17-29H2,1-3H3/t32-,33+/m0/s1
InChIKeyCQPYVIOONJRYCN-JHOUSYSJSA-N
MW759.91 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 140851723) has the molecular formula C43H49N7O6 and a molecular weight of 759.91 g/mol. Its IUPAC name is tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID140851723
Molecular FormulaC43H49N7O6
Molecular Weight759.91 g/mol
Exact Mass759.37
IUPAC Nametert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CN(C(=O)OC(C)(C)C)C4(CC4)CO3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C43H49N7O6/c1-42(2,3)56-41(52)50-25-33(55-29-43(50)18-19-43)28-53-39-45-36-26-47(37-16-10-14-31-13-8-9-15-34(31)37)20-17-35(36)38(46-39)48-21-22-49(32(24-48)23-44-4)40(51)54-27-30-11-6-5-7-12-30/h5-16,32-33H,17-29H2,1-3H3/t32-,33+/m0/s1
InChIKeyCQPYVIOONJRYCN-JHOUSYSJSA-N
XLogP6.49
TPSA114.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate (CID 140851723) is tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CN(C(=O)OC(C)(C)C)C4(CC4)CO3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is CQPYVIOONJRYCN-JHOUSYSJSA-N. The full InChI is InChI=1S/C43H49N7O6/c1-42(2,3)56-41(52)50-25-33(55-29-43(50)18-19-43)28-53-39-45-36-26-47(37-16-10-14-31-13-8-9-15-34(31)37)20-17-35(36)38(46-39)48-21-22-49(32(24-48)23-44-4)40(51)54-27-30-11-6-5-7-12-30/h5-16,32-33H,17-29H2,1-3H3/t32-,33+/m0/s1.
What are the key properties of tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 759.91 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[[4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 140851723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).