3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C35H37N9O6 — CID 138807305

IUPAC3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1ccoc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnc4ccnn4c2C)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H37N9O6/c1-22-9-16-50-33(22)35(48)43-13-8-27-31-32(43)24-5-3-6-25(17-24)49-15-4-10-36-29(45)19-41(14-12-37-30(46)20-42(27)21-39-31)34(47)26-18-38-28-7-11-40-44(28)23(26)2/h3,5-7,9,11,16-18,21,32H,4,8,10,12-15,19-20H2,1-2H3,(H,36,45)(H,37,46)
InChIKeyDZUJHDMSNLCMJP-UHFFFAOYSA-N
MW679.74 g/mol
LogP2.08
Rot. Bonds2

About 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 138807305) has the molecular formula C35H37N9O6 and a molecular weight of 679.74 g/mol. Its IUPAC name is 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID138807305
Molecular FormulaC35H37N9O6
Molecular Weight679.74 g/mol
Exact Mass679.29
IUPAC Name3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1ccoc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnc4ccnn4c2C)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C35H37N9O6/c1-22-9-16-50-33(22)35(48)43-13-8-27-31-32(43)24-5-3-6-25(17-24)49-15-4-10-36-29(45)19-41(14-12-37-30(46)20-42(27)21-39-31)34(47)26-18-38-28-7-11-40-44(28)23(26)2/h3,5-7,9,11,16-18,21,32H,4,8,10,12-15,19-20H2,1-2H3,(H,36,45)(H,37,46)
InChIKeyDZUJHDMSNLCMJP-UHFFFAOYSA-N
XLogP2.08
TPSA169.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.74
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 138807305) is 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1ccoc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)c2cnc4ccnn4c2C)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is DZUJHDMSNLCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O6/c1-22-9-16-50-33(22)35(48)43-13-8-27-31-32(43)24-5-3-6-25(17-24)49-15-4-10-36-29(45)19-41(14-12-37-30(46)20-42(27)21-39-31)34(47)26-18-38-28-7-11-40-44(28)23(26)2/h3,5-7,9,11,16-18,21,32H,4,8,10,12-15,19-20H2,1-2H3,(H,36,45)(H,37,46).
What are the key properties of 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 679.74 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 138807305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).