CID 178105571

C33H43B2N7O3 — CID 178105571

IUPAC—
SMILES[B]C1=C([B])[C@H]2CCC(C)CN2c2nc(-c3noc4c3CCCC4C3(CCCC)OCCO3)nc3c2c1nn3CC1CCCN1C
InChIInChI=1S/C33H43B2N7O3/c1-4-5-13-33(43-15-16-44-33)22-10-6-9-21-27(39-45-29(21)22)30-36-31-24-28(26(35)25(34)23-12-11-19(2)17-41(23)31)38-42(32(24)37-30)18-20-8-7-14-40(20)3/h19-20,22-23H,4-18H2,1-3H3/t19?,20?,22?,23-/m1/s1
InChIKeyIYUMKCMWRAWXBN-MJQPMCEXSA-N
MW607.38 g/mol
LogP4.55
Rot. Bonds7

About CID 178105571

CID 178105571 (PubChem CID 178105571) has the molecular formula C33H43B2N7O3 and a molecular weight of 607.38 g/mol.

Molecular Properties

Compound NameCID 178105571
PubChem CID178105571
Molecular FormulaC33H43B2N7O3
Molecular Weight607.38 g/mol
Exact Mass607.36
IUPAC Name—
SMILES[B]C1=C([B])[C@H]2CCC(C)CN2c2nc(-c3noc4c3CCCC4C3(CCCC)OCCO3)nc3c2c1nn3CC1CCCN1C
InChIInChI=1S/C33H43B2N7O3/c1-4-5-13-33(43-15-16-44-33)22-10-6-9-21-27(39-45-29(21)22)30-36-31-24-28(26(35)25(34)23-12-11-19(2)17-41(23)31)38-42(32(24)37-30)18-20-8-7-14-40(20)3/h19-20,22-23H,4-18H2,1-3H3/t19?,20?,22?,23-/m1/s1
InChIKeyIYUMKCMWRAWXBN-MJQPMCEXSA-N
XLogP4.55
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178105571?
The IUPAC name of CID 178105571 (CID 178105571) is not available.
What is the SMILES notation for CID 178105571?
The canonical SMILES for CID 178105571 is [B]C1=C([B])[C@H]2CCC(C)CN2c2nc(-c3noc4c3CCCC4C3(CCCC)OCCO3)nc3c2c1nn3CC1CCCN1C.
What is the InChIKey of CID 178105571?
The InChIKey is IYUMKCMWRAWXBN-MJQPMCEXSA-N. The full InChI is InChI=1S/C33H43B2N7O3/c1-4-5-13-33(43-15-16-44-33)22-10-6-9-21-27(39-45-29(21)22)30-36-31-24-28(26(35)25(34)23-12-11-19(2)17-41(23)31)38-42(32(24)37-30)18-20-8-7-14-40(20)3/h19-20,22-23H,4-18H2,1-3H3/t19?,20?,22?,23-/m1/s1.
What are the key properties of CID 178105571?
CID 178105571 has a molecular weight of 607.38 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105571 is sourced from PubChem (CID 178105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).