CID 178104964

C31H43N7O4 — CID 178104964

IUPAC—
SMILESCN1CCC[C@@H]1Cn1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C31H43N7O4/c1-29(39)10-7-15-37(20-29)27-23-18-32-38(19-21-8-6-14-36(21)2)28(23)34-26(33-27)24-22-9-5-12-30(25(22)42-35-24)11-3-4-13-31(30)40-16-17-41-31/h18,21,39H,3-17,19-20H2,1-2H3/t21-,29-,30+/m1/s1
InChIKeyHFWJHABUGHFFFA-KSMSDSDGSA-N
MW577.73 g/mol
LogP3.82
Rot. Bonds4

About CID 178104964

CID 178104964 (PubChem CID 178104964) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol.

Molecular Properties

Compound NameCID 178104964
PubChem CID178104964
Molecular FormulaC31H43N7O4
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name—
SMILESCN1CCC[C@@H]1Cn1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21
InChIInChI=1S/C31H43N7O4/c1-29(39)10-7-15-37(20-29)27-23-18-32-38(19-21-8-6-14-36(21)2)28(23)34-26(33-27)24-22-9-5-12-30(25(22)42-35-24)11-3-4-13-31(30)40-16-17-41-31/h18,21,39H,3-17,19-20H2,1-2H3/t21-,29-,30+/m1/s1
InChIKeyHFWJHABUGHFFFA-KSMSDSDGSA-N
XLogP3.82
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 178104964?
The IUPAC name of CID 178104964 (CID 178104964) is not available.
What is the SMILES notation for CID 178104964?
The canonical SMILES for CID 178104964 is CN1CCC[C@@H]1Cn1ncc2c(N3CCC[C@@](C)(O)C3)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21.
What is the InChIKey of CID 178104964?
The InChIKey is HFWJHABUGHFFFA-KSMSDSDGSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-29(39)10-7-15-37(20-29)27-23-18-32-38(19-21-8-6-14-36(21)2)28(23)34-26(33-27)24-22-9-5-12-30(25(22)42-35-24)11-3-4-13-31(30)40-16-17-41-31/h18,21,39H,3-17,19-20H2,1-2H3/t21-,29-,30+/m1/s1.
What are the key properties of CID 178104964?
CID 178104964 has a molecular weight of 577.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104964 is sourced from PubChem (CID 178104964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).