CID 178105272

C34H45N7O4 — CID 178105272

IUPAC—
SMILES[2H]C1=C([2H])[C@H]2CC[C@@](C)(O)CN2c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c1nn3[C@@H](C)[C@@H]1CCCN1C
InChIInChI=1S/C34H45N7O4/c1-21(25-9-7-17-39(25)3)41-31-26-24(37-41)11-10-22-12-16-32(2,42)20-40(22)30(26)35-29(36-31)27-23-8-6-14-33(28(23)45-38-27)13-4-5-15-34(33)43-18-19-44-34/h10-11,21-22,25,42H,4-9,12-20H2,1-3H3/t21-,22-,25-,32+,33-/m0/s1/i10D,11D
InChIKeyGTMFTQYUCWULQG-OGDUWLDASA-N
MW617.79 g/mol
LogP4.77
Rot. Bonds3

About CID 178105272

CID 178105272 (PubChem CID 178105272) has the molecular formula C34H45N7O4 and a molecular weight of 617.79 g/mol.

Molecular Properties

Compound NameCID 178105272
PubChem CID178105272
Molecular FormulaC34H45N7O4
Molecular Weight617.79 g/mol
Exact Mass617.37
IUPAC Name—
SMILES[2H]C1=C([2H])[C@H]2CC[C@@](C)(O)CN2c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c1nn3[C@@H](C)[C@@H]1CCCN1C
InChIInChI=1S/C34H45N7O4/c1-21(25-9-7-17-39(25)3)41-31-26-24(37-41)11-10-22-12-16-32(2,42)20-40(22)30(26)35-29(36-31)27-23-8-6-14-33(28(23)45-38-27)13-4-5-15-34(33)43-18-19-44-34/h10-11,21-22,25,42H,4-9,12-20H2,1-3H3/t21-,22-,25-,32+,33-/m0/s1/i10D,11D
InChIKeyGTMFTQYUCWULQG-OGDUWLDASA-N
XLogP4.77
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 178104665
CID 178104665
CID 178104668
CID 178104668
CID 178104894
CID 178104894
CID 178104964
CID 178104964
CID 178105102
CID 178105102
CID 178105119
CID 178105119
CID 178105134
CID 178105134
CID 178105209
CID 178105209
CID 178105322
CID 178105322
CID 178105505
CID 178105505
CID 178105571
CID 178105571
CID 178105588
CID 178105588

Frequently Asked Questions

What is the IUPAC name of CID 178105272?
The IUPAC name of CID 178105272 (CID 178105272) is not available.
What is the SMILES notation for CID 178105272?
The canonical SMILES for CID 178105272 is [2H]C1=C([2H])[C@H]2CC[C@@](C)(O)CN2c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc3c2c1nn3[C@@H](C)[C@@H]1CCCN1C.
What is the InChIKey of CID 178105272?
The InChIKey is GTMFTQYUCWULQG-OGDUWLDASA-N. The full InChI is InChI=1S/C34H45N7O4/c1-21(25-9-7-17-39(25)3)41-31-26-24(37-41)11-10-22-12-16-32(2,42)20-40(22)30(26)35-29(36-31)27-23-8-6-14-33(28(23)45-38-27)13-4-5-15-34(33)43-18-19-44-34/h10-11,21-22,25,42H,4-9,12-20H2,1-3H3/t21-,22-,25-,32+,33-/m0/s1/i10D,11D.
What are the key properties of CID 178105272?
CID 178105272 has a molecular weight of 617.79 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105272 is sourced from PubChem (CID 178105272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).