10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate

C28H35N5O7 — CID 90293734

IUPAC10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate
SMILESCOC(=O)c1cc2cc(c1)-c1cnn3ccc(nc13)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H35N5O7/c1-27(2,3)39-25(35)31-10-11-32(26(36)40-28(4,5)6)22-8-9-33-23(30-22)21(17-29-33)18-14-19(24(34)37-7)16-20(15-18)38-13-12-31/h8-9,14-17H,10-13H2,1-7H3
InChIKeyTVQTZJGUNKUZIY-UHFFFAOYSA-N
MW553.62 g/mol
LogP4.55
Rot. Bonds1

About 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate

10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate (PubChem CID 90293734) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate.

Molecular Properties

Compound Name10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate
PubChem CID90293734
Molecular FormulaC28H35N5O7
Molecular Weight553.62 g/mol
Exact Mass553.25
IUPAC Name10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate
SMILESCOC(=O)c1cc2cc(c1)-c1cnn3ccc(nc13)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C28H35N5O7/c1-27(2,3)39-25(35)31-10-11-32(26(36)40-28(4,5)6)22-8-9-33-23(30-22)21(17-29-33)18-14-19(24(34)37-7)16-20(15-18)38-13-12-31/h8-9,14-17H,10-13H2,1-7H3
InChIKeyTVQTZJGUNKUZIY-UHFFFAOYSA-N
XLogP4.55
TPSA124.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate with MolForge

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Related Compounds

ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate
CID 130354093
tert-butyl N-[2-(7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-10-yl)ethyl]-N-methylcarbamate
CID 90448235
tert-butyl 4-(6-chloro-4-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229586
tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
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CID 47039906
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 138605103
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate?
The IUPAC name of 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate (CID 90293734) is 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate.
What is the SMILES notation for 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate?
The canonical SMILES for 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate is COC(=O)c1cc2cc(c1)-c1cnn3ccc(nc13)N(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate?
The InChIKey is TVQTZJGUNKUZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-27(2,3)39-25(35)31-10-11-32(26(36)40-28(4,5)6)22-8-9-33-23(30-22)21(17-29-33)18-14-19(24(34)37-7)16-20(15-18)38-13-12-31/h8-9,14-17H,10-13H2,1-7H3.
What are the key properties of 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate?
10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate has a molecular weight of 553.62 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O,13-O-ditert-butyl 4-O-methyl 7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-4,10,13-tricarboxylate is sourced from PubChem (CID 90293734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).