CID 58389418

C35H31N5O2 — CID 58389418

IUPAC—
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Nc3cc4c(cc3O1)N(C)C1(C=Nc3c(ccc5ccccc35)O1)C4(C)C)N2C
InChIInChI=1S/C35H31N5O2/c1-32(2)24-16-22(36-5)13-14-27(24)39(6)34(32)19-37-26-17-25-28(18-30(26)42-34)40(7)35(33(25,3)4)20-38-31-23-11-9-8-10-21(23)12-15-29(31)41-35/h8-20H,1-4,6-7H3
InChIKeyHDAZLLZVLMSXHW-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.83
Rot. Bonds

About CID 58389418

CID 58389418 (PubChem CID 58389418) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol.

Molecular Properties

Compound NameCID 58389418
PubChem CID58389418
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name—
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Nc3cc4c(cc3O1)N(C)C1(C=Nc3c(ccc5ccccc35)O1)C4(C)C)N2C
InChIInChI=1S/C35H31N5O2/c1-32(2)24-16-22(36-5)13-14-27(24)39(6)34(32)19-37-26-17-25-28(18-30(26)42-34)40(7)35(33(25,3)4)20-38-31-23-11-9-8-10-21(23)12-15-29(31)41-35/h8-20H,1-4,6-7H3
InChIKeyHDAZLLZVLMSXHW-UHFFFAOYSA-N
XLogP7.83
TPSA54.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1,3-Dihydro-1,3,3-trimethylspiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine]
CID 594662
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl-
CID 3104873
1,3-Dihydro-1,3,3-trimethyl-6'-(4-morpholinyl)spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine)
CID 4366681
9-Methoxy-1'',3'',3''-trimethyl-spiro[benzo[f][1,4]benzoxazine-3,2''-indole]
CID 3104867
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)-
CID 5125966
(S)-9'-methoxy-1,3,3-trimethylspiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine]
CID 1100894
3',3'-Dimethyl-1'-phenyl-spiro[benzo[f][1,4]benzoxazine-3,2'-indoline]
CID 3007725
1,3,3-Trimethylspiro[indoline-2,3'-[3H]naphth[2,1-b][1,4]oxazine]
CID 682052
1,3-Dihydro-1,3,3-trimethyl-8'-nitrospiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine)
CID 5299433
5'-Chloro-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 11396702
1',3',3'-Trimethyl-5'-nitrospiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 11428744
5'-Methoxy-1',3',3'-trimethyl-6-morpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14228340

Frequently Asked Questions

What is the IUPAC name of CID 58389418?
The IUPAC name of CID 58389418 (CID 58389418) is not available.
What is the SMILES notation for CID 58389418?
The canonical SMILES for CID 58389418 is [C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Nc3cc4c(cc3O1)N(C)C1(C=Nc3c(ccc5ccccc35)O1)C4(C)C)N2C.
What is the InChIKey of CID 58389418?
The InChIKey is HDAZLLZVLMSXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c1-32(2)24-16-22(36-5)13-14-27(24)39(6)34(32)19-37-26-17-25-28(18-30(26)42-34)40(7)35(33(25,3)4)20-38-31-23-11-9-8-10-21(23)12-15-29(31)41-35/h8-20H,1-4,6-7H3.
What are the key properties of CID 58389418?
CID 58389418 has a molecular weight of 553.67 g/mol, XLogP of 7.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58389418 is sourced from PubChem (CID 58389418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).