CID 178104776

C28H39N5O3 — CID 178104776

IUPAC—
SMILESCc1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1CCN2C(C)[C@@H]1CCCN1C
InChIInChI=1S/C28H39N5O3/c1-18-20-10-15-33(19(2)22-9-7-14-32(22)3)26(20)30-25(29-18)23-21-8-6-12-27(24(21)36-31-23)11-4-5-13-28(27)34-16-17-35-28/h19,22H,4-17H2,1-3H3/t19?,22-,27-/m0/s1
InChIKeyZBMDTDVMYMOFDI-VSXIJQIBSA-N
MW493.65 g/mol
LogP4.18
Rot. Bonds3

About CID 178104776

CID 178104776 (PubChem CID 178104776) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol.

Molecular Properties

Compound NameCID 178104776
PubChem CID178104776
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name—
SMILESCc1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1CCN2C(C)[C@@H]1CCCN1C
InChIInChI=1S/C28H39N5O3/c1-18-20-10-15-33(19(2)22-9-7-14-32(22)3)26(20)30-25(29-18)23-21-8-6-12-27(24(21)36-31-23)11-4-5-13-28(27)34-16-17-35-28/h19,22H,4-17H2,1-3H3/t19?,22-,27-/m0/s1
InChIKeyZBMDTDVMYMOFDI-VSXIJQIBSA-N
XLogP4.18
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 178104776?
The IUPAC name of CID 178104776 (CID 178104776) is not available.
What is the SMILES notation for CID 178104776?
The canonical SMILES for CID 178104776 is Cc1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1CCN2C(C)[C@@H]1CCCN1C.
What is the InChIKey of CID 178104776?
The InChIKey is ZBMDTDVMYMOFDI-VSXIJQIBSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-18-20-10-15-33(19(2)22-9-7-14-32(22)3)26(20)30-25(29-18)23-21-8-6-12-27(24(21)36-31-23)11-4-5-13-28(27)34-16-17-35-28/h19,22H,4-17H2,1-3H3/t19?,22-,27-/m0/s1.
What are the key properties of CID 178104776?
CID 178104776 has a molecular weight of 493.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104776 is sourced from PubChem (CID 178104776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).