CID 172510816

C40H45N2O2 — CID 172510816

IUPAC—
SMILESCCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2
InChIInChI=1S/C40H45N2O2/c1-9-40(10-2)24-39(7,8)42(36-28(25(3)4)16-15-17-29(36)26(5)6)38(40)27-22-34-37-35(23-27)44-33-21-14-12-19-31(33)41(37)30-18-11-13-20-32(30)43-34/h11-23,25-26H,9-10,24H2,1-8H3
InChIKeyFEYMUUODSQRUCR-UHFFFAOYSA-N
MW585.81 g/mol
LogP11.99
Rot. Bonds6

About CID 172510816

CID 172510816 (PubChem CID 172510816) has the molecular formula C40H45N2O2 and a molecular weight of 585.81 g/mol.

Molecular Properties

Compound NameCID 172510816
PubChem CID172510816
Molecular FormulaC40H45N2O2
Molecular Weight585.81 g/mol
Exact Mass585.35
IUPAC Name—
SMILESCCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2
InChIInChI=1S/C40H45N2O2/c1-9-40(10-2)24-39(7,8)42(36-28(25(3)4)16-15-17-29(36)26(5)6)38(40)27-22-34-37-35(23-27)44-33-21-14-12-19-31(33)41(37)30-18-11-13-20-32(30)43-34/h11-23,25-26H,9-10,24H2,1-8H3
InChIKeyFEYMUUODSQRUCR-UHFFFAOYSA-N
XLogP11.99
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 172510816?
The IUPAC name of CID 172510816 (CID 172510816) is not available.
What is the SMILES notation for CID 172510816?
The canonical SMILES for CID 172510816 is CCC1(CC)CC(C)(C)N(c2c(C(C)C)cccc2C(C)C)[C]1c1cc2c3c(c1)Oc1ccccc1N3c1ccccc1O2.
What is the InChIKey of CID 172510816?
The InChIKey is FEYMUUODSQRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N2O2/c1-9-40(10-2)24-39(7,8)42(36-28(25(3)4)16-15-17-29(36)26(5)6)38(40)27-22-34-37-35(23-27)44-33-21-14-12-19-31(33)41(37)30-18-11-13-20-32(30)43-34/h11-23,25-26H,9-10,24H2,1-8H3.
What are the key properties of CID 172510816?
CID 172510816 has a molecular weight of 585.81 g/mol, XLogP of 11.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172510816 is sourced from PubChem (CID 172510816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).