CID 178105209

C34H45N7O5 — CID 178105209

IUPAC—
SMILESC[C@@]1(O)CC[C@@H]2COc3nn(C4CCCC4N4CCC4)c4nc(-c5noc6c5CCC[C@@]65CCCCC56OCCO6)nc(c34)N2C1
InChIInChI=1S/C34H45N7O5/c1-32(42)14-10-21-19-43-31-25-29(40(21)20-32)35-28(36-30(25)41(37-31)24-9-4-8-23(24)39-15-6-16-39)26-22-7-5-12-33(27(22)46-38-26)11-2-3-13-34(33)44-17-18-45-34/h21,23-24,42H,2-20H2,1H3/t21-,23?,24?,32-,33+/m1/s1
InChIKeyQCEQGAMQMYKPAR-UHVKEQIESA-N
MW631.78 g/mol
LogP4.28
Rot. Bonds3

About CID 178105209

CID 178105209 (PubChem CID 178105209) has the molecular formula C34H45N7O5 and a molecular weight of 631.78 g/mol.

Molecular Properties

Compound NameCID 178105209
PubChem CID178105209
Molecular FormulaC34H45N7O5
Molecular Weight631.78 g/mol
Exact Mass631.35
IUPAC Name—
SMILESC[C@@]1(O)CC[C@@H]2COc3nn(C4CCCC4N4CCC4)c4nc(-c5noc6c5CCC[C@@]65CCCCC56OCCO6)nc(c34)N2C1
InChIInChI=1S/C34H45N7O5/c1-32(42)14-10-21-19-43-31-25-29(40(21)20-32)35-28(36-30(25)41(37-31)24-9-4-8-23(24)39-15-6-16-39)26-22-7-5-12-33(27(22)46-38-26)11-2-3-13-34(33)44-17-18-45-34/h21,23-24,42H,2-20H2,1H3/t21-,23?,24?,32-,33+/m1/s1
InChIKeyQCEQGAMQMYKPAR-UHVKEQIESA-N
XLogP4.28
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 178105209?
The IUPAC name of CID 178105209 (CID 178105209) is not available.
What is the SMILES notation for CID 178105209?
The canonical SMILES for CID 178105209 is C[C@@]1(O)CC[C@@H]2COc3nn(C4CCCC4N4CCC4)c4nc(-c5noc6c5CCC[C@@]65CCCCC56OCCO6)nc(c34)N2C1.
What is the InChIKey of CID 178105209?
The InChIKey is QCEQGAMQMYKPAR-UHVKEQIESA-N. The full InChI is InChI=1S/C34H45N7O5/c1-32(42)14-10-21-19-43-31-25-29(40(21)20-32)35-28(36-30(25)41(37-31)24-9-4-8-23(24)39-15-6-16-39)26-22-7-5-12-33(27(22)46-38-26)11-2-3-13-34(33)44-17-18-45-34/h21,23-24,42H,2-20H2,1H3/t21-,23?,24?,32-,33+/m1/s1.
What are the key properties of CID 178105209?
CID 178105209 has a molecular weight of 631.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105209 is sourced from PubChem (CID 178105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).