CID 177118271

C25H35N5O3 — CID 177118271

IUPAC—
SMILESC[C@@H]1NCCCN(c2nccc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)n2)[C@H]1C
InChIInChI=1S/C25H35N5O3/c1-17-18(2)30(14-6-12-26-17)23-27-13-8-20(28-23)21-19-7-5-10-24(22(19)29-33-21)9-3-4-11-25(24)31-15-16-32-25/h8,13,17-18,26H,3-7,9-12,14-16H2,1-2H3/t17-,18-,24-/m0/s1
InChIKeyNGKCULFYNMFMLV-XFAGBWLFSA-N
MW453.59 g/mol
LogP3.60
Rot. Bonds2

About CID 177118271

CID 177118271 (PubChem CID 177118271) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol.

Molecular Properties

Compound NameCID 177118271
PubChem CID177118271
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name—
SMILESC[C@@H]1NCCCN(c2nccc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)n2)[C@H]1C
InChIInChI=1S/C25H35N5O3/c1-17-18(2)30(14-6-12-26-17)23-27-13-8-20(28-23)21-19-7-5-10-24(22(19)29-33-21)9-3-4-11-25(24)31-15-16-32-25/h8,13,17-18,26H,3-7,9-12,14-16H2,1-2H3/t17-,18-,24-/m0/s1
InChIKeyNGKCULFYNMFMLV-XFAGBWLFSA-N
XLogP3.60
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of CID 177118271?
The IUPAC name of CID 177118271 (CID 177118271) is not available.
What is the SMILES notation for CID 177118271?
The canonical SMILES for CID 177118271 is C[C@@H]1NCCCN(c2nccc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)n2)[C@H]1C.
What is the InChIKey of CID 177118271?
The InChIKey is NGKCULFYNMFMLV-XFAGBWLFSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17-18(2)30(14-6-12-26-17)23-27-13-8-20(28-23)21-19-7-5-10-24(22(19)29-33-21)9-3-4-11-25(24)31-15-16-32-25/h8,13,17-18,26H,3-7,9-12,14-16H2,1-2H3/t17-,18-,24-/m0/s1.
What are the key properties of CID 177118271?
CID 177118271 has a molecular weight of 453.59 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177118271 is sourced from PubChem (CID 177118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).